Molecule SMILES: CC1C2C3C=C(C)C2N13
Rotational constants A, B, C (GHz): 5.04468, 1.1638, 1.0763
Dipole moment mu (Debye): 1.5629
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1201.4753
Zero-point vibrational energy (Hartree): 0.171357
Internal energy at 0 K (Hartree): -365.94074
Internal energy at 298.15 K (Hartree): -365.932768
Enthalpy at 298.15 K (Hartree): -365.931824
Free energy at 298.15 K (Hartree): -365.972798
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1932.5394673001
Atomization energy at 298.15 K (kcal/mol): -1945.3130405041
Atomization enthalpy at 298.15 K (kcal/mol): -1956.574944527
Atomization free energy at 298.15 K (kcal/mol): -1796.6636885121