Molecule SMILES: N=COC(CC=O)C#C
Rotational constants A, B, C (GHz): 1.95939, 1.08376, 0.72191
Dipole moment mu (Debye): 3.852
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1490.4443
Zero-point vibrational energy (Hartree): 0.120021
Internal energy at 0 K (Hartree): -437.845133
Internal energy at 298.15 K (Hartree): -437.835102
Enthalpy at 298.15 K (Hartree): -437.834157
Free energy at 298.15 K (Hartree): -437.882023
Heat capacity at 298.15 K (cal/mol K): 33.749
Atomization energy at 0 K (kcal/mol): -1599.878748639
Atomization energy at 298.15 K (kcal/mol): -1607.8048148181
Atomization enthalpy at 298.15 K (kcal/mol): -1616.694107312
Atomization free energy at 298.15 K (kcal/mol): -1493.264969539