Molecule SMILES: CC12C3C4CN1C2(C)C34
Rotational constants A, B, C (GHz): 2.35224, 1.97004, 1.60309
Dipole moment mu (Debye): 1.3673
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 974.8537
Zero-point vibrational energy (Hartree): 0.171448
Internal energy at 0 K (Hartree): -365.973191
Internal energy at 298.15 K (Hartree): -365.965374
Enthalpy at 298.15 K (Hartree): -365.96443
Free energy at 298.15 K (Hartree): -366.0049
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1952.902761859
Atomization energy at 298.15 K (kcal/mol): -1965.7735989581
Atomization enthalpy at 298.15 K (kcal/mol): -1977.035502981
Atomization free energy at 298.15 K (kcal/mol): -1816.8079824301