Molecule SMILES: CC#CC(=NO)C1CC1
Rotational constants A, B, C (GHz): 2.08746, 1.12604, 0.77989
Dipole moment mu (Debye): 1.1775
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1483.8922
Zero-point vibrational energy (Hartree): 0.145299
Internal energy at 0 K (Hartree): -401.874003
Internal energy at 298.15 K (Hartree): -401.863966
Enthalpy at 298.15 K (Hartree): -401.863022
Free energy at 298.15 K (Hartree): -401.911332
Heat capacity at 298.15 K (cal/mol K): 35.187
Atomization energy at 0 K (kcal/mol): -1754.328166318
Atomization energy at 298.15 K (kcal/mol): -1764.0282004401
Atomization enthalpy at 298.15 K (kcal/mol): -1774.104112453
Atomization free energy at 298.15 K (kcal/mol): -1634.8749255691