Molecule SMILES: CC12C3C=C4CN1C4C23
Rotational constants A, B, C (GHz): 2.98506, 2.03086, 1.77773
Dipole moment mu (Debye): 1.6009
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 860.7161
Zero-point vibrational energy (Hartree): 0.14872
Internal energy at 0 K (Hartree): -364.700562
Internal energy at 298.15 K (Hartree): -364.693697
Enthalpy at 298.15 K (Hartree): -364.692753
Free energy at 298.15 K (Hartree): -364.731264
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1782.1682306121
Atomization energy at 298.15 K (kcal/mol): -1793.8593507911
Atomization enthalpy at 298.15 K (kcal/mol): -1803.935262804
Atomization free energy at 298.15 K (kcal/mol): -1658.8125113921