Molecule SMILES: N#CC1CC2OCC2=C1
Rotational constants A, B, C (GHz): 4.58861, 1.06092, 0.96506
Dipole moment mu (Debye): 3.7692
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1194.5269
Zero-point vibrational energy (Hartree): 0.125664
Internal energy at 0 K (Hartree): -400.724352
Internal energy at 298.15 K (Hartree): -400.716992
Enthalpy at 298.15 K (Hartree): -400.716048
Free energy at 298.15 K (Hartree): -400.756466
Heat capacity at 298.15 K (cal/mol K): 27.989
Atomization energy at 0 K (kcal/mol): -1660.763436873
Atomization energy at 298.15 K (kcal/mol): -1670.3662071001
Atomization enthalpy at 298.15 K (kcal/mol): -1679.256127103
Atomization free energy at 298.15 K (kcal/mol): -1551.408698461