Molecule SMILES: CC1C=CC2(C)NC12
Rotational constants A, B, C (GHz): 4.13776, 1.7565, 1.44831
Dipole moment mu (Debye): 1.5789
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 936.4632
Zero-point vibrational energy (Hartree): 0.166127
Internal energy at 0 K (Hartree): -327.917504
Internal energy at 298.15 K (Hartree): -327.909806
Enthalpy at 298.15 K (Hartree): -327.908862
Free energy at 298.15 K (Hartree): -327.948877
Heat capacity at 298.15 K (cal/mol K): 30.28
Atomization energy at 0 K (kcal/mol): -1821.8067191241
Atomization energy at 298.15 K (kcal/mol): -1833.8630495411
Atomization enthalpy at 298.15 K (kcal/mol): -1844.532585068
Atomization free energy at 298.15 K (kcal/mol): -1694.628215076