Molecule SMILES: OC12CN(C1)CC2C#C
Rotational constants A, B, C (GHz): 2.70214, 1.60679, 1.25285
Dipole moment mu (Debye): 1.181
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1034.4899
Zero-point vibrational energy (Hartree): 0.148226
Internal energy at 0 K (Hartree): -401.874458
Internal energy at 298.15 K (Hartree): -401.866609
Enthalpy at 298.15 K (Hartree): -401.865664
Free energy at 298.15 K (Hartree): -401.906402
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1754.613682913
Atomization energy at 298.15 K (kcal/mol): -1765.686706727
Atomization enthalpy at 298.15 K (kcal/mol): -1775.761991231
Atomization free energy at 298.15 K (kcal/mol): -1631.781306199