Molecule SMILES: O=CNCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.67219, 1.1329, 0.90544
Dipole moment mu (Debye): 2.3784
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1277.8658
Zero-point vibrational energy (Hartree): 0.12191
Internal energy at 0 K (Hartree): -437.847359
Internal energy at 298.15 K (Hartree): -437.838119
Enthalpy at 298.15 K (Hartree): -437.837175
Free energy at 298.15 K (Hartree): -437.882623
Heat capacity at 298.15 K (cal/mol K): 32.754
Atomization energy at 0 K (kcal/mol): -1601.275583673
Atomization energy at 298.15 K (kcal/mol): -1609.698009471
Atomization enthalpy at 298.15 K (kcal/mol): -1618.587929474
Atomization free energy at 298.15 K (kcal/mol): -1493.641474939