Molecule SMILES: CCC1NC(=O)C1C
Rotational constants A, B, C (GHz): 3.40868, 1.43996, 1.11489
Dipole moment mu (Debye): 3.7791
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1110.1995
Zero-point vibrational energy (Hartree): 0.164876
Internal energy at 0 K (Hartree): -365.097748
Internal energy at 298.15 K (Hartree): -365.088859
Enthalpy at 298.15 K (Hartree): -365.087915
Free energy at 298.15 K (Hartree): -365.131361
Heat capacity at 298.15 K (cal/mol K): 32.18
Atomization energy at 0 K (kcal/mol): -1798.235598557
Atomization energy at 298.15 K (kcal/mol): -1809.5439382461
Atomization enthalpy at 298.15 K (kcal/mol): -1820.213473773
Atomization free energy at 298.15 K (kcal/mol): -1672.206690997