Molecule SMILES: CC1CC(C1)NC=O
Rotational constants A, B, C (GHz): 4.89163, 1.03592, 0.99565
Dipole moment mu (Debye): 3.7282
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1239.6171
Zero-point vibrational energy (Hartree): 0.165758
Internal energy at 0 K (Hartree): -365.084911
Internal energy at 298.15 K (Hartree): -365.076409
Enthalpy at 298.15 K (Hartree): -365.075465
Free energy at 298.15 K (Hartree): -365.118629
Heat capacity at 298.15 K (cal/mol K): 30.978
Atomization energy at 0 K (kcal/mol): -1790.180265524
Atomization energy at 298.15 K (kcal/mol): -1801.7314511961
Atomization enthalpy at 298.15 K (kcal/mol): -1812.400986723
Atomization free energy at 298.15 K (kcal/mol): -1664.2172464091