Molecule SMILES: COC12CCC1(C)C2O
Rotational constants A, B, C (GHz): 2.1825, 1.56911, 1.19281
Dipole moment mu (Debye): 1.9414
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1160.4267
Zero-point vibrational energy (Hartree): 0.180632
Internal energy at 0 K (Hartree): -424.184038
Internal energy at 298.15 K (Hartree): -424.17434
Enthalpy at 298.15 K (Hartree): -424.173395
Free energy at 298.15 K (Hartree): -424.218143
Heat capacity at 298.15 K (cal/mol K): 36.305
Atomization energy at 0 K (kcal/mol): -1960.4636178001
Atomization energy at 298.15 K (kcal/mol): -1973.042035705
Atomization enthalpy at 298.15 K (kcal/mol): -1984.896308224
Atomization free energy at 298.15 K (kcal/mol): -1818.982928624