Molecule SMILES: CC1=CC2CC3C1CN23
Rotational constants A, B, C (GHz): 3.00115, 1.72719, 1.47964
Dipole moment mu (Debye): 1.6482
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 983.9538
Zero-point vibrational energy (Hartree): 0.173642
Internal energy at 0 K (Hartree): -365.969555
Internal energy at 298.15 K (Hartree): -365.962527
Enthalpy at 298.15 K (Hartree): -365.961583
Free energy at 298.15 K (Hartree): -366.000532
Heat capacity at 298.15 K (cal/mol K): 29.574
Atomization energy at 0 K (kcal/mol): -1950.6211391351
Atomization energy at 298.15 K (kcal/mol): -1963.9870808351
Atomization enthalpy at 298.15 K (kcal/mol): -1975.248984858
Atomization free energy at 298.15 K (kcal/mol): -1814.0670231181