Molecule SMILES: CN1CC1C1CC1O
Rotational constants A, B, C (GHz): 3.59833, 1.42191, 1.31589
Dipole moment mu (Debye): 0.6807
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1024.6469
Zero-point vibrational energy (Hartree): 0.164507
Internal energy at 0 K (Hartree): -365.000098
Internal energy at 298.15 K (Hartree): -364.991549
Enthalpy at 298.15 K (Hartree): -364.990605
Free energy at 298.15 K (Hartree): -365.033593
Heat capacity at 298.15 K (cal/mol K): 31.81
Atomization energy at 0 K (kcal/mol): -1736.959344707
Atomization energy at 298.15 K (kcal/mol): -1748.4810374561
Atomization enthalpy at 298.15 K (kcal/mol): -1759.150572983
Atomization free energy at 298.15 K (kcal/mol): -1610.856391085