Molecule SMILES: ON=C1CC2(O)CC12O
Rotational constants A, B, C (GHz): 2.81504, 1.25348, 1.01114
Dipole moment mu (Debye): 2.1492
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1169.9551
Zero-point vibrational energy (Hartree): 0.121254
Internal energy at 0 K (Hartree): -474.932337
Internal energy at 298.15 K (Hartree): -474.923293
Enthalpy at 298.15 K (Hartree): -474.922349
Free energy at 298.15 K (Hartree): -474.96578
Heat capacity at 298.15 K (cal/mol K): 33.793
Atomization energy at 0 K (kcal/mol): -1517.9241907121
Atomization energy at 298.15 K (kcal/mol): -1526.4689807651
Atomization enthalpy at 298.15 K (kcal/mol): -1535.358900768
Atomization free energy at 298.15 K (kcal/mol): -1408.891364417