Molecule SMILES: CC12CC(C1)CC(=N)O2
Rotational constants A, B, C (GHz): 2.68876, 1.66953, 1.24448
Dipole moment mu (Debye): 3.348
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1066.9527
Zero-point vibrational energy (Hartree): 0.172304
Internal energy at 0 K (Hartree): -403.167604
Internal energy at 298.15 K (Hartree): -403.159736
Enthalpy at 298.15 K (Hartree): -403.158792
Free energy at 298.15 K (Hartree): -403.19974
Heat capacity at 298.15 K (cal/mol K): 31.854
Atomization energy at 0 K (kcal/mol): -1938.2228163131
Atomization energy at 298.15 K (kcal/mol): -1951.0610229441
Atomization enthalpy at 298.15 K (kcal/mol): -1962.322926967
Atomization free energy at 298.15 K (kcal/mol): -1802.1399595551