Molecule SMILES: CN1C2C=CC11CCC21
Rotational constants A, B, C (GHz): 2.59578, 1.97629, 1.57815
Dipole moment mu (Debye): 1.0906
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 948.4743
Zero-point vibrational energy (Hartree): 0.171599
Internal energy at 0 K (Hartree): -365.897329
Internal energy at 298.15 K (Hartree): -365.889976
Enthalpy at 298.15 K (Hartree): -365.889032
Free energy at 298.15 K (Hartree): -365.928421
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1905.298674101
Atomization energy at 298.15 K (kcal/mol): -1918.460675376
Atomization enthalpy at 298.15 K (kcal/mol): -1929.722579399
Atomization free energy at 298.15 K (kcal/mol): -1768.816721619