Molecule SMILES: CC(C)C1CC1NC=O
Rotational constants A, B, C (GHz): 2.3467, 1.18198, 0.89563
Dipole moment mu (Debye): 3.5083
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1382.8444
Zero-point vibrational energy (Hartree): 0.193158
Internal energy at 0 K (Hartree): -404.369291
Internal energy at 298.15 K (Hartree): -404.35917
Enthalpy at 298.15 K (Hartree): -404.358225
Free energy at 298.15 K (Hartree): -404.404469
Heat capacity at 298.15 K (cal/mol K): 37.365
Atomization energy at 0 K (kcal/mol): -2064.440604082
Atomization energy at 298.15 K (kcal/mol): -2077.6421384241
Atomization enthalpy at 298.15 K (kcal/mol): -2090.089406948
Atomization free energy at 298.15 K (kcal/mol): -1916.8956679301