Molecule SMILES: CN1C2CC1C21CCO1
Rotational constants A, B, C (GHz): 2.96869, 1.58237, 1.19493
Dipole moment mu (Debye): 1.9853
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1082.9525
Zero-point vibrational energy (Hartree): 0.171097
Internal energy at 0 K (Hartree): -403.046737
Internal energy at 298.15 K (Hartree): -403.038708
Enthalpy at 298.15 K (Hartree): -403.037764
Free energy at 298.15 K (Hartree): -403.079255
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1862.37768601
Atomization energy at 298.15 K (kcal/mol): -1875.114863692
Atomization enthalpy at 298.15 K (kcal/mol): -1886.376767715
Atomization free energy at 298.15 K (kcal/mol): -1726.53453769