Molecule SMILES: CN1C2C=CC1C2(C)C
Rotational constants A, B, C (GHz): 2.23506, 1.94346, 1.31671
Dipole moment mu (Debye): 0.9827
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1074.9554
Zero-point vibrational energy (Hartree): 0.192688
Internal energy at 0 K (Hartree): -367.141029
Internal energy at 298.15 K (Hartree): -367.131911
Enthalpy at 298.15 K (Hartree): -367.130967
Free energy at 298.15 K (Hartree): -367.174289
Heat capacity at 298.15 K (cal/mol K): 35.991
Atomization energy at 0 K (kcal/mol): -2057.879997487
Atomization energy at 298.15 K (kcal/mol): -2071.7115508651
Atomization enthalpy at 298.15 K (kcal/mol): -2084.159446898
Atomization free energy at 298.15 K (kcal/mol): -1909.387522745