Molecule SMILES: c1coc2c1CC=CC2
Rotational constants A, B, C (GHz): 3.52746, 1.58431, 1.10798
Dipole moment mu (Debye): 0.6732
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1054.2294
Zero-point vibrational energy (Hartree): 0.139174
Internal energy at 0 K (Hartree): -384.740801
Internal energy at 298.15 K (Hartree): -384.734007
Enthalpy at 298.15 K (Hartree): -384.733062
Free energy at 298.15 K (Hartree): -384.771967
Heat capacity at 298.15 K (cal/mol K): 27.315
Atomization energy at 0 K (kcal/mol): -1819.689503758
Atomization energy at 298.15 K (kcal/mol): -1830.5366243321
Atomization enthalpy at 298.15 K (kcal/mol): -1840.018912831
Atomization free energy at 298.15 K (kcal/mol): -1703.3625128471