Molecule SMILES: CC12CC=CC1C(=N)O2
Rotational constants A, B, C (GHz): 2.42945, 1.82605, 1.305
Dipole moment mu (Debye): 2.927
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1019.8808
Zero-point vibrational energy (Hartree): 0.148482
Internal energy at 0 K (Hartree): -401.971391
Internal energy at 298.15 K (Hartree): -401.963708
Enthalpy at 298.15 K (Hartree): -401.962764
Free energy at 298.15 K (Hartree): -402.003317
Heat capacity at 298.15 K (cal/mol K): 30.394
Atomization energy at 0 K (kcal/mol): -1815.4400128101
Atomization energy at 298.15 K (kcal/mol): -1826.6172031181
Atomization enthalpy at 298.15 K (kcal/mol): -1836.693115131
Atomization free energy at 298.15 K (kcal/mol): -1692.5963409341