Molecule SMILES: O=C1CC2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.35765, 1.84148, 1.42978
Dipole moment mu (Debye): 3.5329
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 893.5406
Zero-point vibrational energy (Hartree): 0.126382
Internal energy at 0 K (Hartree): -400.697154
Internal energy at 298.15 K (Hartree): -400.69088
Enthalpy at 298.15 K (Hartree): -400.689936
Free energy at 298.15 K (Hartree): -400.727835
Heat capacity at 298.15 K (cal/mol K): 25.867
Atomization energy at 0 K (kcal/mol): -1643.6964470911
Atomization energy at 298.15 K (kcal/mol): -1653.980692092
Atomization enthalpy at 298.15 K (kcal/mol): -1662.870612095
Atomization free energy at 298.15 K (kcal/mol): -1533.4424882821