Molecule SMILES: O=C1C2CC1C=CC=C2
Rotational constants A, B, C (GHz): 2.46203, 1.7926, 1.55333
Dipole moment mu (Debye): 2.712
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 943.4691
Zero-point vibrational energy (Hartree): 0.138274
Internal energy at 0 K (Hartree): -384.701605
Internal energy at 298.15 K (Hartree): -384.69455
Enthalpy at 298.15 K (Hartree): -384.693605
Free energy at 298.15 K (Hartree): -384.73294
Heat capacity at 298.15 K (cal/mol K): 28.209
Atomization energy at 0 K (kcal/mol): -1795.093660994
Atomization energy at 298.15 K (kcal/mol): -1805.7770017191
Atomization enthalpy at 298.15 K (kcal/mol): -1815.259290218
Atomization free energy at 298.15 K (kcal/mol): -1678.8727191041