Molecule SMILES: NC1=CC(=O)CCC1O
Rotational constants A, B, C (GHz): 2.87345, 1.3172, 0.93668
Dipole moment mu (Debye): 5.3662
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1210.256
Zero-point vibrational energy (Hartree): 0.148957
Internal energy at 0 K (Hartree): -439.13251
Internal energy at 298.15 K (Hartree): -439.124039
Enthalpy at 298.15 K (Hartree): -439.123095
Free energy at 298.15 K (Hartree): -439.165364
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1779.8677826181
Atomization energy at 298.15 K (kcal/mol): -1790.549868325
Atomization enthalpy at 298.15 K (kcal/mol): -1800.625780338
Atomization free energy at 298.15 K (kcal/mol): -1657.350415422