Molecule SMILES: CC1(C)CC11CC(=N)O1
Rotational constants A, B, C (GHz): 3.33413, 1.12175, 1.02603
Dipole moment mu (Debye): 2.7959
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1261.2473
Zero-point vibrational energy (Hartree): 0.169267
Internal energy at 0 K (Hartree): -403.143601
Internal energy at 298.15 K (Hartree): -403.134475
Enthalpy at 298.15 K (Hartree): -403.133531
Free energy at 298.15 K (Hartree): -403.177097
Heat capacity at 298.15 K (cal/mol K): 34.978
Atomization energy at 0 K (kcal/mol): -1923.1607177861
Atomization energy at 298.15 K (kcal/mol): -1935.2095180951
Atomization enthalpy at 298.15 K (kcal/mol): -1946.471422118
Atomization free energy at 298.15 K (kcal/mol): -1787.9312732681