Molecule SMILES: CC1CC(=O)N1CC=O
Rotational constants A, B, C (GHz): 2.4042, 1.19306, 0.86247
Dipole moment mu (Debye): 3.1232
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1325.0029
Zero-point vibrational energy (Hartree): 0.145488
Internal energy at 0 K (Hartree): -439.11969
Internal energy at 298.15 K (Hartree): -439.1103
Enthalpy at 298.15 K (Hartree): -439.109356
Free energy at 298.15 K (Hartree): -439.155153
Heat capacity at 298.15 K (cal/mol K): 32.879
Atomization energy at 0 K (kcal/mol): -1771.823117238
Atomization energy at 298.15 K (kcal/mol): -1781.928522174
Atomization enthalpy at 298.15 K (kcal/mol): -1792.004434187
Atomization free energy at 298.15 K (kcal/mol): -1650.942921023