Molecule SMILES: CC1C2C3C4C2CC1N34
Rotational constants A, B, C (GHz): 3.05219, 1.95974, 1.72383
Dipole moment mu (Debye): 1.6315
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 894.7031
Zero-point vibrational energy (Hartree): 0.174834
Internal energy at 0 K (Hartree): -365.984894
Internal energy at 298.15 K (Hartree): -365.978479
Enthalpy at 298.15 K (Hartree): -365.977535
Free energy at 298.15 K (Hartree): -366.015209
Heat capacity at 298.15 K (cal/mol K): 27.888
Atomization energy at 0 K (kcal/mol): -1960.2464996861
Atomization energy at 298.15 K (kcal/mol): -1973.9971044031
Atomization enthalpy at 298.15 K (kcal/mol): -1985.259008426
Atomization free energy at 298.15 K (kcal/mol): -1823.2769727111