Molecule SMILES: CC1C=C(C)C2(C)NC12
Rotational constants A, B, C (GHz): 2.51489, 1.50415, 1.09568
Dipole moment mu (Debye): 1.6039
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1213.9435
Zero-point vibrational energy (Hartree): 0.193928
Internal energy at 0 K (Hartree): -367.213382
Internal energy at 298.15 K (Hartree): -367.204088
Enthalpy at 298.15 K (Hartree): -367.203143
Free energy at 298.15 K (Hartree): -367.246649
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -2103.2821561641
Atomization energy at 298.15 K (kcal/mol): -2117.0032679581
Atomization enthalpy at 298.15 K (kcal/mol): -2129.450536482
Atomization free energy at 298.15 K (kcal/mol): -1954.7940739851