Molecule SMILES: O=C1CC(N1)C#C
Rotational constants A, B, C (GHz): 7.95712, 1.63331, 1.55779
Dipole moment mu (Debye): 3.3428
Isotropic polarizability alpha (Bohr^3): 57.29
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 768.6877
Zero-point vibrational energy (Hartree): 0.089343
Internal energy at 0 K (Hartree): -323.360126
Internal energy at 298.15 K (Hartree): -323.353484
Enthalpy at 298.15 K (Hartree): -323.35254
Free energy at 298.15 K (Hartree): -323.390922
Heat capacity at 298.15 K (cal/mol K): 24.013
Atomization energy at 0 K (kcal/mol): -1240.247065649
Atomization energy at 298.15 K (kcal/mol): -1246.744921344
Atomization enthalpy at 298.15 K (kcal/mol): -1253.264112345
Atomization free energy at 298.15 K (kcal/mol): -1161.690468957