Molecule SMILES: CC1=CC2(CN2)CC1O
Rotational constants A, B, C (GHz): 2.90063, 1.24777, 1.00944
Dipole moment mu (Debye): 2.2552
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1242.924
Zero-point vibrational energy (Hartree): 0.171104
Internal energy at 0 K (Hartree): -403.139417
Internal energy at 298.15 K (Hartree): -403.130494
Enthalpy at 298.15 K (Hartree): -403.129549
Free energy at 298.15 K (Hartree): -403.173292
Heat capacity at 298.15 K (cal/mol K): 34.147
Atomization energy at 0 K (kcal/mol): -1920.53522013
Atomization energy at 298.15 K (kcal/mol): -1932.7114047661
Atomization enthalpy at 298.15 K (kcal/mol): -1943.97268128
Atomization free energy at 298.15 K (kcal/mol): -1785.5436015231