Molecule SMILES: N#CC1C2COCC12
Rotational constants A, B, C (GHz): 3.41847, 2.00216, 1.82308
Dipole moment mu (Debye): 5.1981
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 783.8246
Zero-point vibrational energy (Hartree): 0.121023
Internal energy at 0 K (Hartree): -362.666132
Internal energy at 298.15 K (Hartree): -362.659522
Enthalpy at 298.15 K (Hartree): -362.658577
Free energy at 298.15 K (Hartree): -362.696985
Heat capacity at 298.15 K (cal/mol K): 24.816
Atomization energy at 0 K (kcal/mol): -1528.077913841
Atomization energy at 298.15 K (kcal/mol): -1537.262135565
Atomization enthalpy at 298.15 K (kcal/mol): -1545.559059563
Atomization free energy at 298.15 K (kcal/mol): -1427.059004985