Molecule SMILES: CN1CC2CC(C1)O2
Rotational constants A, B, C (GHz): 4.01895, 1.89303, 1.65002
Dipole moment mu (Debye): 1.2964
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 861.636
Zero-point vibrational energy (Hartree): 0.167791
Internal energy at 0 K (Hartree): -365.038111
Internal energy at 298.15 K (Hartree): -365.031242
Enthalpy at 298.15 K (Hartree): -365.030298
Free energy at 298.15 K (Hartree): -365.068777
Heat capacity at 298.15 K (cal/mol K): 27.496
Atomization energy at 0 K (kcal/mol): -1760.812844324
Atomization energy at 298.15 K (kcal/mol): -1773.3887521931
Atomization enthalpy at 298.15 K (kcal/mol): -1784.05828772
Atomization free energy at 298.15 K (kcal/mol): -1632.934667741