Molecule SMILES: COCC#CC1CN1C
Rotational constants A, B, C (GHz): 4.4354, 0.58559, 0.56922
Dipole moment mu (Debye): 1.5127
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 2034.616
Zero-point vibrational energy (Hartree): 0.168325
Internal energy at 0 K (Hartree): -403.069016
Internal energy at 298.15 K (Hartree): -403.058555
Enthalpy at 298.15 K (Hartree): -403.057611
Free energy at 298.15 K (Hartree): -403.106683
Heat capacity at 298.15 K (cal/mol K): 36.008
Atomization energy at 0 K (kcal/mol): -1876.357959021
Atomization energy at 298.15 K (kcal/mol): -1887.5690348151
Atomization enthalpy at 298.15 K (kcal/mol): -1898.830938838
Atomization free energy at 298.15 K (kcal/mol): -1743.7458545421