Molecule SMILES: O=C1CN2CC1C=CC2
Rotational constants A, B, C (GHz): 2.74597, 1.76513, 1.50974
Dipole moment mu (Debye): 2.4098
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 940.4675
Zero-point vibrational energy (Hartree): 0.150854
Internal energy at 0 K (Hartree): -401.96977
Internal energy at 298.15 K (Hartree): -401.962952
Enthalpy at 298.15 K (Hartree): -401.962008
Free energy at 298.15 K (Hartree): -402.000786
Heat capacity at 298.15 K (cal/mol K): 28.058
Atomization energy at 0 K (kcal/mol): -1814.422820721
Atomization energy at 298.15 K (kcal/mol): -1826.142806314
Atomization enthalpy at 298.15 K (kcal/mol): -1836.218718327
Atomization free energy at 298.15 K (kcal/mol): -1691.008115655