Molecule SMILES: CCCC1CNC(=O)O1
Rotational constants A, B, C (GHz): 3.81984, 0.84018, 0.72259
Dipole moment mu (Debye): 4.7807
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1591.3899
Zero-point vibrational energy (Hartree): 0.171976
Internal energy at 0 K (Hartree): -440.350352
Internal energy at 298.15 K (Hartree): -440.341206
Enthalpy at 298.15 K (Hartree): -440.340262
Free energy at 298.15 K (Hartree): -440.385059
Heat capacity at 298.15 K (cal/mol K): 33.241
Atomization energy at 0 K (kcal/mol): -1916.222978282
Atomization energy at 298.15 K (kcal/mol): -1928.2586009021
Atomization enthalpy at 298.15 K (kcal/mol): -1939.520504925
Atomization free energy at 298.15 K (kcal/mol): -1781.4974234911