Molecule SMILES: CC1CC11CCN1C=O
Rotational constants A, B, C (GHz): 3.03246, 1.11177, 0.94981
Dipole moment mu (Debye): 4.3658
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1310.7808
Zero-point vibrational energy (Hartree): 0.170195
Internal energy at 0 K (Hartree): -403.147543
Internal energy at 298.15 K (Hartree): -403.138319
Enthalpy at 298.15 K (Hartree): -403.137374
Free energy at 298.15 K (Hartree): -403.182163
Heat capacity at 298.15 K (cal/mol K): 33.688
Atomization energy at 0 K (kcal/mol): -1925.6343582641
Atomization energy at 298.15 K (kcal/mol): -1937.6216626911
Atomization enthalpy at 298.15 K (kcal/mol): -1948.882939205
Atomization free energy at 298.15 K (kcal/mol): -1791.1102338621