Molecule SMILES: CC12CC1(CC=C2)C=O
Rotational constants A, B, C (GHz): 2.6532, 1.62214, 1.22421
Dipole moment mu (Debye): 2.7197
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1063.1654
Zero-point vibrational energy (Hartree): 0.158803
Internal energy at 0 K (Hartree): -385.910526
Internal energy at 298.15 K (Hartree): -385.902269
Enthalpy at 298.15 K (Hartree): -385.901325
Free energy at 298.15 K (Hartree): -385.942804
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -1925.8508488691
Atomization energy at 298.15 K (kcal/mol): -1937.5570292641
Atomization enthalpy at 298.15 K (kcal/mol): -1948.225937282
Atomization free energy at 298.15 K (kcal/mol): -1796.8506861941