Molecule SMILES: CC1CC1(C)NC=O
Rotational constants A, B, C (GHz): 4.30444, 1.27042, 1.21278
Dipole moment mu (Debye): 3.6219
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1083.3498
Zero-point vibrational energy (Hartree): 0.164
Internal energy at 0 K (Hartree): -365.082818
Internal energy at 298.15 K (Hartree): -365.073714
Enthalpy at 298.15 K (Hartree): -365.07277
Free energy at 298.15 K (Hartree): -365.116446
Heat capacity at 298.15 K (cal/mol K): 33.144
Atomization energy at 0 K (kcal/mol): -1788.866889187
Atomization energy at 298.15 K (kcal/mol): -1800.0403144411
Atomization enthalpy at 298.15 K (kcal/mol): -1810.709849968
Atomization free energy at 298.15 K (kcal/mol): -1662.8473942621