Molecule SMILES: NC1=C(CCC1O)C=O
Rotational constants A, B, C (GHz): 2.98215, 1.1887, 0.88367
Dipole moment mu (Debye): 4.1879
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1272.9715
Zero-point vibrational energy (Hartree): 0.148063
Internal energy at 0 K (Hartree): -439.120747
Internal energy at 298.15 K (Hartree): -439.1119
Enthalpy at 298.15 K (Hartree): -439.110956
Free energy at 298.15 K (Hartree): -439.154159
Heat capacity at 298.15 K (cal/mol K): 33.4
Atomization energy at 0 K (kcal/mol): -1772.486394251
Atomization energy at 298.15 K (kcal/mol): -1782.932536574
Atomization enthalpy at 298.15 K (kcal/mol): -1793.008448587
Atomization free energy at 298.15 K (kcal/mol): -1650.319177077