Molecule SMILES: CN1C2CC1(C)C21CO1
Rotational constants A, B, C (GHz): 2.19972, 1.65618, 1.50707
Dipole moment mu (Debye): 1.4265
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1040.8146
Zero-point vibrational energy (Hartree): 0.169154
Internal energy at 0 K (Hartree): -403.050432
Internal energy at 298.15 K (Hartree): -403.041739
Enthalpy at 298.15 K (Hartree): -403.040795
Free energy at 298.15 K (Hartree): -403.083127
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -1864.696331765
Atomization energy at 298.15 K (kcal/mol): -1877.0168434711
Atomization enthalpy at 298.15 K (kcal/mol): -1888.278747494
Atomization free energy at 298.15 K (kcal/mol): -1728.964252538