Molecule SMILES: CC1C(C)C(=O)N1C=O
Rotational constants A, B, C (GHz): 2.43504, 1.40008, 0.96681
Dipole moment mu (Debye): 5.9451
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1225.4643
Zero-point vibrational energy (Hartree): 0.145989
Internal energy at 0 K (Hartree): -439.136906
Internal energy at 298.15 K (Hartree): -439.127525
Enthalpy at 298.15 K (Hartree): -439.126581
Free energy at 298.15 K (Hartree): -439.171403
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1782.6263121821
Atomization energy at 298.15 K (kcal/mol): -1792.737364699
Atomization enthalpy at 298.15 K (kcal/mol): -1802.813276712
Atomization free energy at 298.15 K (kcal/mol): -1661.1399422731