Molecule SMILES: CC12CCC1OC(=N)C2
Rotational constants A, B, C (GHz): 2.80038, 1.4906, 1.22351
Dipole moment mu (Debye): 3.2237
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1099.0331
Zero-point vibrational energy (Hartree): 0.172097
Internal energy at 0 K (Hartree): -403.171393
Internal energy at 298.15 K (Hartree): -403.163249
Enthalpy at 298.15 K (Hartree): -403.162304
Free energy at 298.15 K (Hartree): -403.204132
Heat capacity at 298.15 K (cal/mol K): 31.997
Atomization energy at 0 K (kcal/mol): -1940.6004479141
Atomization energy at 298.15 K (kcal/mol): -1953.2654620611
Atomization enthalpy at 298.15 K (kcal/mol): -1964.526738575
Atomization free energy at 298.15 K (kcal/mol): -1804.8959790831