Molecule SMILES: CC1=CC2(C)C3CC1N23
Rotational constants A, B, C (GHz): 2.96841, 1.62801, 1.23108
Dipole moment mu (Debye): 1.7197
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1084.1133
Zero-point vibrational energy (Hartree): 0.171545
Internal energy at 0 K (Hartree): -365.987595
Internal energy at 298.15 K (Hartree): -365.979576
Enthalpy at 298.15 K (Hartree): -365.978632
Free energy at 298.15 K (Hartree): -366.019573
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1961.9414014951
Atomization energy at 298.15 K (kcal/mol): -1974.6854817761
Atomization enthalpy at 298.15 K (kcal/mol): -1985.947385799
Atomization free energy at 298.15 K (kcal/mol): -1826.0154219871