Molecule SMILES: O=C(CC1CN1)C#C
Rotational constants A, B, C (GHz): 3.32728, 1.49211, 1.11782
Dipole moment mu (Debye): 2.9604
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1036.0854
Zero-point vibrational energy (Hartree): 0.117321
Internal energy at 0 K (Hartree): -362.606304
Internal energy at 298.15 K (Hartree): -362.598099
Enthalpy at 298.15 K (Hartree): -362.597155
Free energy at 298.15 K (Hartree): -362.640045
Heat capacity at 298.15 K (cal/mol K): 28.928
Atomization energy at 0 K (kcal/mol): -1490.5353053891
Atomization energy at 298.15 K (kcal/mol): -1498.7186502581
Atomization enthalpy at 298.15 K (kcal/mol): -1507.016201765
Atomization free energy at 298.15 K (kcal/mol): -1391.3286425251