Molecule SMILES: N=C1CC(CC#C)CO1
Rotational constants A, B, C (GHz): 4.12786, 0.93981, 0.88357
Dipole moment mu (Debye): 2.7169
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1339.1266
Zero-point vibrational energy (Hartree): 0.147823
Internal energy at 0 K (Hartree): -401.939833
Internal energy at 298.15 K (Hartree): -401.931247
Enthalpy at 298.15 K (Hartree): -401.930303
Free energy at 298.15 K (Hartree): -401.973625
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1795.6370837881
Atomization energy at 298.15 K (kcal/mol): -1806.247633469
Atomization enthalpy at 298.15 K (kcal/mol): -1816.323545482
Atomization free energy at 298.15 K (kcal/mol): -1673.9643437061