Molecule SMILES: NC(=O)CCC1CO1
Rotational constants A, B, C (GHz): 6.04298, 0.87699, 0.80174
Dipole moment mu (Debye): 1.8766
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1378.8133
Zero-point vibrational energy (Hartree): 0.140768
Internal energy at 0 K (Hartree): -401.013274
Internal energy at 298.15 K (Hartree): -401.004175
Enthalpy at 298.15 K (Hartree): -401.003231
Free energy at 298.15 K (Hartree): -401.048911
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -1608.8941704421
Atomization energy at 298.15 K (kcal/mol): -1618.293000244
Atomization enthalpy at 298.15 K (kcal/mol): -1627.776543761
Atomization free energy at 298.15 K (kcal/mol): -1497.250279198