Molecule SMILES: CCC1=CNC(=O)C1O
Rotational constants A, B, C (GHz): 2.98854, 1.20821, 0.95
Dipole moment mu (Debye): 2.971
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1253.8291
Zero-point vibrational energy (Hartree): 0.147237
Internal energy at 0 K (Hartree): -439.12918
Internal energy at 298.15 K (Hartree): -439.120025
Enthalpy at 298.15 K (Hartree): -439.119081
Free energy at 298.15 K (Hartree): -439.163602
Heat capacity at 298.15 K (cal/mol K): 33.448
Atomization energy at 0 K (kcal/mol): -1777.7781776481
Atomization energy at 298.15 K (kcal/mol): -1788.0310471991
Atomization enthalpy at 298.15 K (kcal/mol): -1798.106959212
Atomization free energy at 298.15 K (kcal/mol): -1656.2447445641