Molecule SMILES: NC(=O)C1CC=CCO1
Rotational constants A, B, C (GHz): 3.40438, 1.22015, 0.94558
Dipole moment mu (Debye): 3.1496
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1217.4222
Zero-point vibrational energy (Hartree): 0.148489
Internal energy at 0 K (Hartree): -439.127345
Internal energy at 298.15 K (Hartree): -439.118806
Enthalpy at 298.15 K (Hartree): -439.117862
Free energy at 298.15 K (Hartree): -439.161141
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1776.626698633
Atomization energy at 298.15 K (kcal/mol): -1787.266113728
Atomization enthalpy at 298.15 K (kcal/mol): -1797.342025741
Atomization free energy at 298.15 K (kcal/mol): -1654.700444915