Molecule SMILES: CC1(O)C(O)C1C(N)=O
Rotational constants A, B, C (GHz): 2.33452, 1.31197, 1.1326
Dipole moment mu (Debye): 4.9291
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1160.612
Zero-point vibrational energy (Hartree): 0.145395
Internal energy at 0 K (Hartree): -476.242578
Internal energy at 298.15 K (Hartree): -476.232874
Enthalpy at 298.15 K (Hartree): -476.23193
Free energy at 298.15 K (Hartree): -476.276612
Heat capacity at 298.15 K (cal/mol K): 36.438
Atomization energy at 0 K (kcal/mol): -1712.2605904671
Atomization energy at 298.15 K (kcal/mol): -1722.168330068
Atomization enthalpy at 298.15 K (kcal/mol): -1732.244242081
Atomization free energy at 298.15 K (kcal/mol): -1590.2276602191