Molecule SMILES: N=C1COCC(O1)C#C
Rotational constants A, B, C (GHz): 2.45896, 1.51548, 1.18949
Dipole moment mu (Debye): 2.6444
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1071.226
Zero-point vibrational energy (Hartree): 0.12411
Internal energy at 0 K (Hartree): -437.846325
Internal energy at 298.15 K (Hartree): -437.838214
Enthalpy at 298.15 K (Hartree): -437.83727
Free energy at 298.15 K (Hartree): -437.879424
Heat capacity at 298.15 K (cal/mol K): 30.333
Atomization energy at 0 K (kcal/mol): -1600.626739367
Atomization energy at 298.15 K (kcal/mol): -1609.757622826
Atomization enthalpy at 298.15 K (kcal/mol): -1618.647542829
Atomization free energy at 298.15 K (kcal/mol): -1491.634073648