Molecule SMILES: CC12C3CC(N13)C21CC1
Rotational constants A, B, C (GHz): 2.50528, 1.91659, 1.38038
Dipole moment mu (Debye): 1.6248
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1011.8162
Zero-point vibrational energy (Hartree): 0.171597
Internal energy at 0 K (Hartree): -365.944617
Internal energy at 298.15 K (Hartree): -365.936856
Enthalpy at 298.15 K (Hartree): -365.935911
Free energy at 298.15 K (Hartree): -365.976348
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1934.972319693
Atomization energy at 298.15 K (kcal/mol): -1947.878297296
Atomization enthalpy at 298.15 K (kcal/mol): -1959.13957381
Atomization free energy at 298.15 K (kcal/mol): -1798.891345462