Molecule SMILES: CCC1=CCC2(C)NC12
Rotational constants A, B, C (GHz): 3.15083, 1.09189, 0.98346
Dipole moment mu (Debye): 1.5359
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1352.364
Zero-point vibrational energy (Hartree): 0.194482
Internal energy at 0 K (Hartree): -367.211042
Internal energy at 298.15 K (Hartree): -367.201888
Enthalpy at 298.15 K (Hartree): -367.200943
Free energy at 298.15 K (Hartree): -367.244832
Heat capacity at 298.15 K (cal/mol K): 35.286
Atomization energy at 0 K (kcal/mol): -2101.8137851041
Atomization energy at 298.15 K (kcal/mol): -2115.6227481581
Atomization enthalpy at 298.15 K (kcal/mol): -2128.070016682
Atomization free energy at 298.15 K (kcal/mol): -1953.653890132