Molecule SMILES: CCC12CC(C1)OC=N2
Rotational constants A, B, C (GHz): 3.29302, 1.39963, 1.23017
Dipole moment mu (Debye): 1.7317
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1095.1412
Zero-point vibrational energy (Hartree): 0.172659
Internal energy at 0 K (Hartree): -403.154008
Internal energy at 298.15 K (Hartree): -403.146203
Enthalpy at 298.15 K (Hartree): -403.145259
Free energy at 298.15 K (Hartree): -403.186065
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1929.691203949
Atomization energy at 298.15 K (kcal/mol): -1942.5689436471
Atomization enthalpy at 298.15 K (kcal/mol): -1953.83084767
Atomization free energy at 298.15 K (kcal/mol): -1793.5587739801