Molecule SMILES: CC1=CC2CC3(C)C1N23
Rotational constants A, B, C (GHz): 3.0321, 1.52475, 1.22868
Dipole moment mu (Debye): 1.8424
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1100.8954
Zero-point vibrational energy (Hartree): 0.17161
Internal energy at 0 K (Hartree): -365.989062
Internal energy at 298.15 K (Hartree): -365.98101
Enthalpy at 298.15 K (Hartree): -365.980065
Free energy at 298.15 K (Hartree): -366.021154
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1962.861957198
Atomization energy at 298.15 K (kcal/mol): -1975.5853296821
Atomization enthalpy at 298.15 K (kcal/mol): -1986.846606196
Atomization free energy at 298.15 K (kcal/mol): -1827.0075137161