Molecule SMILES: CC1C2C3(CO3)CC12C
Rotational constants A, B, C (GHz): 2.55722, 1.46544, 1.13458
Dipole moment mu (Debye): 1.997
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1173.3837
Zero-point vibrational energy (Hartree): 0.181266
Internal energy at 0 K (Hartree): -387.048669
Internal energy at 298.15 K (Hartree): -387.039768
Enthalpy at 298.15 K (Hartree): -387.038824
Free energy at 298.15 K (Hartree): -387.081714
Heat capacity at 298.15 K (cal/mol K): 34.684
Atomization energy at 0 K (kcal/mol): -2012.1942047421
Atomization energy at 298.15 K (kcal/mol): -2025.2733748291
Atomization enthalpy at 298.15 K (kcal/mol): -2037.128274857
Atomization free energy at 298.15 K (kcal/mol): -1870.304379698