Molecule SMILES: C1C2CC3N=COC3C12
Rotational constants A, B, C (GHz): 3.01678, 1.84008, 1.49863
Dipole moment mu (Debye): 1.7871
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 918.0892
Zero-point vibrational energy (Hartree): 0.151825
Internal energy at 0 K (Hartree): -401.965532
Internal energy at 298.15 K (Hartree): -401.95899
Enthalpy at 298.15 K (Hartree): -401.958046
Free energy at 298.15 K (Hartree): -401.996461
Heat capacity at 298.15 K (cal/mol K): 26.771
Atomization energy at 0 K (kcal/mol): -1811.763437579
Atomization energy at 298.15 K (kcal/mol): -1823.656615656
Atomization enthalpy at 298.15 K (kcal/mol): -1833.732527669
Atomization free energy at 298.15 K (kcal/mol): -1688.29413923