Molecule SMILES: CC1(C)C(O)C1NC=O
Rotational constants A, B, C (GHz): 2.26596, 1.1694, 0.97194
Dipole moment mu (Debye): 3.6856
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1314.3323
Zero-point vibrational energy (Hartree): 0.168631
Internal energy at 0 K (Hartree): -440.295724
Internal energy at 298.15 K (Hartree): -440.285442
Enthalpy at 298.15 K (Hartree): -440.284497
Free energy at 298.15 K (Hartree): -440.331328
Heat capacity at 298.15 K (cal/mol K): 37.195
Atomization energy at 0 K (kcal/mol): -1881.9434166301
Atomization energy at 298.15 K (kcal/mol): -1893.266189026
Atomization enthalpy at 298.15 K (kcal/mol): -1904.52746554
Atomization free energy at 298.15 K (kcal/mol): -1747.780737412