Molecule SMILES: CN1CC(C(N)=O)C1=O
Rotational constants A, B, C (GHz): 2.94293, 1.24251, 0.95962
Dipole moment mu (Debye): 2.0939
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1221.5674
Zero-point vibrational energy (Hartree): 0.136176
Internal energy at 0 K (Hartree): -455.205572
Internal energy at 298.15 K (Hartree): -455.196444
Enthalpy at 298.15 K (Hartree): -455.1955
Free energy at 298.15 K (Hartree): -455.240108
Heat capacity at 298.15 K (cal/mol K): 32.369
Atomization energy at 0 K (kcal/mol): -1677.110673832
Atomization energy at 298.15 K (kcal/mol): -1686.491305873
Atomization enthalpy at 298.15 K (kcal/mol): -1695.974221881
Atomization free energy at 298.15 K (kcal/mol): -1562.026150741