Molecule SMILES: CC1CC1(C)CC(N)=O
Rotational constants A, B, C (GHz): 3.51806, 0.88555, 0.86075
Dipole moment mu (Debye): 3.756
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1467.7751
Zero-point vibrational energy (Hartree): 0.192467
Internal energy at 0 K (Hartree): -404.381931
Internal energy at 298.15 K (Hartree): -404.37136
Enthalpy at 298.15 K (Hartree): -404.370415
Free energy at 298.15 K (Hartree): -404.417634
Heat capacity at 298.15 K (cal/mol K): 39.074
Atomization energy at 0 K (kcal/mol): -2072.3723178421
Atomization energy at 298.15 K (kcal/mol): -2085.2914731341
Atomization enthalpy at 298.15 K (kcal/mol): -2097.738741658
Atomization free energy at 298.15 K (kcal/mol): -1925.1568239151