Molecule SMILES: O=C1C2CC1CC=CC2
Rotational constants A, B, C (GHz): 2.23701, 1.78166, 1.51623
Dipole moment mu (Debye): 2.7231
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 994.7809
Zero-point vibrational energy (Hartree): 0.161599
Internal energy at 0 K (Hartree): -385.912724
Internal energy at 298.15 K (Hartree): -385.905317
Enthalpy at 298.15 K (Hartree): -385.904373
Free energy at 298.15 K (Hartree): -385.944383
Heat capacity at 298.15 K (cal/mol K): 29.682
Atomization energy at 0 K (kcal/mol): -1927.2301136511
Atomization energy at 298.15 K (kcal/mol): -1939.4696766961
Atomization enthalpy at 298.15 K (kcal/mol): -1950.138584714
Atomization free energy at 298.15 K (kcal/mol): -1797.8415229051