Molecule SMILES: OCC1CN2C=CC=C12
Rotational constants A, B, C (GHz): 3.41014, 1.27376, 0.9907
Dipole moment mu (Debye): 1.9755
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1185.8443
Zero-point vibrational energy (Hartree): 0.149682
Internal energy at 0 K (Hartree): -401.942789
Internal energy at 298.15 K (Hartree): -401.934803
Enthalpy at 298.15 K (Hartree): -401.933858
Free energy at 298.15 K (Hartree): -401.976061
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1797.492000392
Atomization energy at 298.15 K (kcal/mol): -1808.479055473
Atomization enthalpy at 298.15 K (kcal/mol): -1818.554339977
Atomization free energy at 298.15 K (kcal/mol): -1675.49295563