Molecule SMILES: O=CCC1CC1NC=O
Rotational constants A, B, C (GHz): 2.75642, 0.94621, 0.8008
Dipole moment mu (Debye): 3.524
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1429.7581
Zero-point vibrational energy (Hartree): 0.145921
Internal energy at 0 K (Hartree): -439.101126
Internal energy at 298.15 K (Hartree): -439.091622
Enthalpy at 298.15 K (Hartree): -439.090678
Free energy at 298.15 K (Hartree): -439.137288
Heat capacity at 298.15 K (cal/mol K): 33.006
Atomization energy at 0 K (kcal/mol): -1760.1740401621
Atomization energy at 298.15 K (kcal/mol): -1770.2079090721
Atomization enthalpy at 298.15 K (kcal/mol): -1780.283821085
Atomization free energy at 298.15 K (kcal/mol): -1639.7324727381