Molecule SMILES: NC(=O)CN1CC1C=O
Rotational constants A, B, C (GHz): 3.98409, 0.78902, 0.71478
Dipole moment mu (Debye): 3.3899
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1530.3122
Zero-point vibrational energy (Hartree): 0.134292
Internal energy at 0 K (Hartree): -455.150076
Internal energy at 298.15 K (Hartree): -455.140757
Enthalpy at 298.15 K (Hartree): -455.139813
Free energy at 298.15 K (Hartree): -455.185324
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1642.286434368
Atomization energy at 298.15 K (kcal/mol): -1651.5472121901
Atomization enthalpy at 298.15 K (kcal/mol): -1661.030128198
Atomization free energy at 298.15 K (kcal/mol): -1527.648697685