Molecule SMILES: NC(=O)CC1CCC1O
Rotational constants A, B, C (GHz): 3.0485, 0.95415, 0.83693
Dipole moment mu (Debye): 3.0837
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1424.8229
Zero-point vibrational energy (Hartree): 0.169968
Internal energy at 0 K (Hartree): -440.307689
Internal energy at 298.15 K (Hartree): -440.297739
Enthalpy at 298.15 K (Hartree): -440.296795
Free energy at 298.15 K (Hartree): -440.34425
Heat capacity at 298.15 K (cal/mol K): 36.023
Atomization energy at 0 K (kcal/mol): -1889.451561815
Atomization energy at 298.15 K (kcal/mol): -1900.982667199
Atomization enthalpy at 298.15 K (kcal/mol): -1912.244571222
Atomization free energy at 298.15 K (kcal/mol): -1755.88940871