Molecule SMILES: CC1C(O)CN1CC#C
Rotational constants A, B, C (GHz): 3.60339, 0.94595, 0.81361
Dipole moment mu (Debye): 1.0851
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1426.8305
Zero-point vibrational energy (Hartree): 0.168334
Internal energy at 0 K (Hartree): -403.079368
Internal energy at 298.15 K (Hartree): -403.069444
Enthalpy at 298.15 K (Hartree): -403.0685
Free energy at 298.15 K (Hartree): -403.114292
Heat capacity at 298.15 K (cal/mol K): 36.621
Atomization energy at 0 K (kcal/mol): -1882.853932189
Atomization energy at 298.15 K (kcal/mol): -1894.401980316
Atomization enthalpy at 298.15 K (kcal/mol): -1905.663884339
Atomization free energy at 298.15 K (kcal/mol): -1748.520570523