Molecule SMILES: CC12C3C4CC1C2(C)N34
Rotational constants A, B, C (GHz): 2.3626, 1.93221, 1.59035
Dipole moment mu (Debye): 1.727
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 980.5763
Zero-point vibrational energy (Hartree): 0.171701
Internal energy at 0 K (Hartree): -365.972717
Internal energy at 298.15 K (Hartree): -365.964907
Enthalpy at 298.15 K (Hartree): -365.963963
Free energy at 298.15 K (Hartree): -366.004442
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1952.605322593
Atomization energy at 298.15 K (kcal/mol): -1965.4805522551
Atomization enthalpy at 298.15 K (kcal/mol): -1976.742456278
Atomization free energy at 298.15 K (kcal/mol): -1816.5205833081