Molecule SMILES: CC1C2C3CC3(C)CN12
Rotational constants A, B, C (GHz): 2.68908, 1.55855, 1.34967
Dipole moment mu (Debye): 1.6679
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1083.8738
Zero-point vibrational energy (Hartree): 0.195525
Internal energy at 0 K (Hartree): -367.189502
Internal energy at 298.15 K (Hartree): -367.18115
Enthalpy at 298.15 K (Hartree): -367.180206
Free energy at 298.15 K (Hartree): -367.22174
Heat capacity at 298.15 K (cal/mol K): 33.771
Atomization energy at 0 K (kcal/mol): -2088.2972412441
Atomization energy at 298.15 K (kcal/mol): -2102.6094665161
Atomization enthalpy at 298.15 K (kcal/mol): -2115.057362549
Atomization free energy at 298.15 K (kcal/mol): -1939.1634523041