Molecule SMILES: N#CC1CC2COC12
Rotational constants A, B, C (GHz): 3.98064, 1.80005, 1.52285
Dipole moment mu (Debye): 5.3501
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 842.1252
Zero-point vibrational energy (Hartree): 0.12025
Internal energy at 0 K (Hartree): -362.637502
Internal energy at 298.15 K (Hartree): -362.630764
Enthalpy at 298.15 K (Hartree): -362.629819
Free energy at 298.15 K (Hartree): -362.668996
Heat capacity at 298.15 K (cal/mol K): 24.893
Atomization energy at 0 K (kcal/mol): -1510.112331171
Atomization energy at 298.15 K (kcal/mol): -1519.216231743
Atomization enthalpy at 298.15 K (kcal/mol): -1527.513155741
Atomization free energy at 298.15 K (kcal/mol): -1409.495655584