Molecule SMILES: CN1CC2OC2C1C#C
Rotational constants A, B, C (GHz): 2.40599, 1.68695, 1.10758
Dipole moment mu (Debye): 2.3257
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1105.5242
Zero-point vibrational energy (Hartree): 0.146493
Internal energy at 0 K (Hartree): -401.882549
Internal energy at 298.15 K (Hartree): -401.87416
Enthalpy at 298.15 K (Hartree): -401.873216
Free energy at 298.15 K (Hartree): -401.915403
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1759.690858232
Atomization energy at 298.15 K (kcal/mol): -1770.425027186
Atomization enthalpy at 298.15 K (kcal/mol): -1780.500939199
Atomization free energy at 298.15 K (kcal/mol): -1637.429514708