Molecule SMILES: CC12COC1(CN2)C#C
Rotational constants A, B, C (GHz): 2.3582, 1.50837, 1.4468
Dipole moment mu (Debye): 1.1923
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1041.8136
Zero-point vibrational energy (Hartree): 0.146003
Internal energy at 0 K (Hartree): -401.869754
Internal energy at 298.15 K (Hartree): -401.861081
Enthalpy at 298.15 K (Hartree): -401.860137
Free energy at 298.15 K (Hartree): -401.902842
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1751.6618805771
Atomization energy at 298.15 K (kcal/mol): -1762.217836975
Atomization enthalpy at 298.15 K (kcal/mol): -1772.293748988
Atomization free energy at 298.15 K (kcal/mol): -1629.5473741591