Molecule SMILES: CN1C2COCC12C#C
Rotational constants A, B, C (GHz): 2.74031, 1.44091, 1.23008
Dipole moment mu (Debye): 0.5545
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1083.7265
Zero-point vibrational energy (Hartree): 0.146842
Internal energy at 0 K (Hartree): -401.881807
Internal energy at 298.15 K (Hartree): -401.873317
Enthalpy at 298.15 K (Hartree): -401.872373
Free energy at 298.15 K (Hartree): -401.914557
Heat capacity at 298.15 K (cal/mol K): 32.345
Atomization energy at 0 K (kcal/mol): -1759.225246554
Atomization energy at 298.15 K (kcal/mol): -1769.896037099
Atomization enthalpy at 298.15 K (kcal/mol): -1779.971949112
Atomization free energy at 298.15 K (kcal/mol): -1636.898642094