Molecule SMILES: NC(=O)CCC1CC1O
Rotational constants A, B, C (GHz): 3.98485, 0.69375, 0.63309
Dipole moment mu (Debye): 3.7941
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1758.8751
Zero-point vibrational energy (Hartree): 0.169136
Internal energy at 0 K (Hartree): -440.301721
Internal energy at 298.15 K (Hartree): -440.291249
Enthalpy at 298.15 K (Hartree): -440.290305
Free energy at 298.15 K (Hartree): -440.339294
Heat capacity at 298.15 K (cal/mol K): 36.965
Atomization energy at 0 K (kcal/mol): -1885.706588103
Atomization energy at 298.15 K (kcal/mol): -1896.9101337891
Atomization enthalpy at 298.15 K (kcal/mol): -1908.172037812
Atomization free energy at 298.15 K (kcal/mol): -1752.779474106