Molecule SMILES: CN1CC11C2CC1(C)O2
Rotational constants A, B, C (GHz): 2.8667, 1.38835, 1.2607
Dipole moment mu (Debye): 1.3226
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1118.9183
Zero-point vibrational energy (Hartree): 0.168924
Internal energy at 0 K (Hartree): -403.04692
Internal energy at 298.15 K (Hartree): -403.038165
Enthalpy at 298.15 K (Hartree): -403.037221
Free energy at 298.15 K (Hartree): -403.079877
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -1862.492520157
Atomization energy at 298.15 K (kcal/mol): -1874.7741263051
Atomization enthalpy at 298.15 K (kcal/mol): -1886.036030328
Atomization free energy at 298.15 K (kcal/mol): -1726.924848288