Molecule SMILES: O=CC1C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 4.19802, 1.38162, 1.27266
Dipole moment mu (Debye): 2.4557
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 981.7601
Zero-point vibrational energy (Hartree): 0.125516
Internal energy at 0 K (Hartree): -400.692542
Internal energy at 298.15 K (Hartree): -400.685987
Enthalpy at 298.15 K (Hartree): -400.685043
Free energy at 298.15 K (Hartree): -400.723931
Heat capacity at 298.15 K (cal/mol K): 25.924
Atomization energy at 0 K (kcal/mol): -1640.8023755831
Atomization energy at 298.15 K (kcal/mol): -1650.9102905551
Atomization enthalpy at 298.15 K (kcal/mol): -1659.800210558
Atomization free energy at 298.15 K (kcal/mol): -1530.9926931461