Molecule SMILES: N#CC12CC1COC2
Rotational constants A, B, C (GHz): 4.45876, 1.66511, 1.46281
Dipole moment mu (Debye): 3.3177
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 859.7683
Zero-point vibrational energy (Hartree): 0.120934
Internal energy at 0 K (Hartree): -362.669773
Internal energy at 298.15 K (Hartree): -362.663149
Enthalpy at 298.15 K (Hartree): -362.662205
Free energy at 298.15 K (Hartree): -362.700491
Heat capacity at 298.15 K (cal/mol K): 25.26
Atomization energy at 0 K (kcal/mol): -1530.36267411
Atomization energy at 298.15 K (kcal/mol): -1539.538110708
Atomization enthalpy at 298.15 K (kcal/mol): -1547.835662215
Atomization free energy at 298.15 K (kcal/mol): -1429.259051539