Molecule SMILES: CC1C2C3C4C2C1(C)N34
Rotational constants A, B, C (GHz): 2.79809, 1.95679, 1.46628
Dipole moment mu (Debye): 1.6648
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 964.9976
Zero-point vibrational energy (Hartree): 0.171549
Internal energy at 0 K (Hartree): -365.935597
Internal energy at 298.15 K (Hartree): -365.928096
Enthalpy at 298.15 K (Hartree): -365.927151
Free energy at 298.15 K (Hartree): -365.966904
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1929.312188513
Atomization energy at 298.15 K (kcal/mol): -1942.3813184561
Atomization enthalpy at 298.15 K (kcal/mol): -1953.64259497
Atomization free energy at 298.15 K (kcal/mol): -1792.9651504661