Molecule SMILES: N#CC1CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.9187, 1.16893, 0.98135
Dipole moment mu (Debye): 3.9302
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1159.2968
Zero-point vibrational energy (Hartree): 0.125917
Internal energy at 0 K (Hartree): -400.749521
Internal energy at 298.15 K (Hartree): -400.7421
Enthalpy at 298.15 K (Hartree): -400.741156
Free energy at 298.15 K (Hartree): -400.781753
Heat capacity at 298.15 K (cal/mol K): 28.283
Atomization energy at 0 K (kcal/mol): -1676.557210894
Atomization energy at 298.15 K (kcal/mol): -1686.121703072
Atomization enthalpy at 298.15 K (kcal/mol): -1695.011623075
Atomization free energy at 298.15 K (kcal/mol): -1567.276518544