Molecule SMILES: NC(=O)C1C=CCC1O
Rotational constants A, B, C (GHz): 2.37912, 1.6405, 1.15253
Dipole moment mu (Debye): 4.1218
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1080.3102
Zero-point vibrational energy (Hartree): 0.148609
Internal energy at 0 K (Hartree): -439.129819
Internal energy at 298.15 K (Hartree): -439.121313
Enthalpy at 298.15 K (Hartree): -439.120368
Free energy at 298.15 K (Hartree): -439.163494
Heat capacity at 298.15 K (cal/mol K): 32.506
Atomization energy at 0 K (kcal/mol): -1778.179155899
Atomization energy at 298.15 K (kcal/mol): -1788.8392787911
Atomization enthalpy at 298.15 K (kcal/mol): -1798.914563295
Atomization free energy at 298.15 K (kcal/mol): -1656.176973592