Molecule SMILES: CC1C2(C)C3CN3C12C
Rotational constants A, B, C (GHz): 1.79518, 1.67532, 1.57761
Dipole moment mu (Debye): 1.5476
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1112.2255
Zero-point vibrational energy (Hartree): 0.192625
Internal energy at 0 K (Hartree): -367.131243
Internal energy at 298.15 K (Hartree): -367.121806
Enthalpy at 298.15 K (Hartree): -367.120862
Free energy at 298.15 K (Hartree): -367.164632
Heat capacity at 298.15 K (cal/mol K): 36.468
Atomization energy at 0 K (kcal/mol): -2051.739194413
Atomization energy at 298.15 K (kcal/mol): -2065.3705724201
Atomization enthalpy at 298.15 K (kcal/mol): -2077.818468453
Atomization free energy at 298.15 K (kcal/mol): -1903.3276683321