Molecule SMILES: OC1(CC#C)CNC1=O
Rotational constants A, B, C (GHz): 2.73174, 1.31022, 1.11472
Dipole moment mu (Debye): 2.8519
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1121.5376
Zero-point vibrational energy (Hartree): 0.122039
Internal energy at 0 K (Hartree): -437.865663
Internal energy at 298.15 K (Hartree): -437.856505
Enthalpy at 298.15 K (Hartree): -437.85556
Free energy at 298.15 K (Hartree): -437.899727
Heat capacity at 298.15 K (cal/mol K): 33.403
Atomization energy at 0 K (kcal/mol): -1612.7615084091
Atomization energy at 298.15 K (kcal/mol): -1621.2353899451
Atomization enthalpy at 298.15 K (kcal/mol): -1630.124682439
Atomization free energy at 298.15 K (kcal/mol): -1504.3743888751