Molecule SMILES: O=CC1CNC(=O)C1
Rotational constants A, B, C (GHz): 4.5432, 1.34845, 1.18148
Dipole moment mu (Debye): 2.9921
Isotropic polarizability alpha (Bohr^3): 62.12
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 988.0883
Zero-point vibrational energy (Hartree): 0.119499
Internal energy at 0 K (Hartree): -399.853266
Internal energy at 298.15 K (Hartree): -399.845746
Enthalpy at 298.15 K (Hartree): -399.844802
Free energy at 298.15 K (Hartree): -399.886068
Heat capacity at 298.15 K (cal/mol K): 26.6
Atomization energy at 0 K (kcal/mol): -1508.8303302841
Atomization energy at 298.15 K (kcal/mol): -1517.4428913091
Atomization enthalpy at 298.15 K (kcal/mol): -1525.740442816
Atomization free energy at 298.15 K (kcal/mol): -1408.7784127971