Molecule SMILES: CC1C2C3CC1(C)CN23
Rotational constants A, B, C (GHz): 2.32511, 1.98265, 1.50369
Dipole moment mu (Debye): 1.7737
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1005.7384
Zero-point vibrational energy (Hartree): 0.1968
Internal energy at 0 K (Hartree): -367.220936
Internal energy at 298.15 K (Hartree): -367.21314
Enthalpy at 298.15 K (Hartree): -367.212196
Free energy at 298.15 K (Hartree): -367.25246
Heat capacity at 298.15 K (cal/mol K): 32.422
Atomization energy at 0 K (kcal/mol): -2108.0223591501
Atomization energy at 298.15 K (kcal/mol): -2122.6834794261
Atomization enthalpy at 298.15 K (kcal/mol): -2135.131375459
Atomization free energy at 298.15 K (kcal/mol): -1958.4405287841