Molecule SMILES: CCC1C(=O)C2CC12O
Rotational constants A, B, C (GHz): 2.28788, 1.41571, 1.04834
Dipole moment mu (Debye): 3.8337
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1206.9962
Zero-point vibrational energy (Hartree): 0.157241
Internal energy at 0 K (Hartree): -423.015927
Internal energy at 298.15 K (Hartree): -423.006643
Enthalpy at 298.15 K (Hartree): -423.005699
Free energy at 298.15 K (Hartree): -423.050062
Heat capacity at 298.15 K (cal/mol K): 34.385
Atomization energy at 0 K (kcal/mol): -1855.315072215
Atomization energy at 298.15 K (kcal/mol): -1866.376173358
Atomization enthalpy at 298.15 K (kcal/mol): -1877.045081376
Atomization free energy at 298.15 K (kcal/mol): -1727.2241700811