Molecule SMILES: CC1OC(=O)C1(N)CO
Rotational constants A, B, C (GHz): 2.29535, 1.46904, 1.15135
Dipole moment mu (Debye): 2.5015
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1127.5536
Zero-point vibrational energy (Hartree): 0.14692
Internal energy at 0 K (Hartree): -476.242748
Internal energy at 298.15 K (Hartree): -476.233369
Enthalpy at 298.15 K (Hartree): -476.232425
Free energy at 298.15 K (Hartree): -476.276789
Heat capacity at 298.15 K (cal/mol K): 34.365
Atomization energy at 0 K (kcal/mol): -1712.3672669971
Atomization energy at 298.15 K (kcal/mol): -1722.478947023
Atomization enthalpy at 298.15 K (kcal/mol): -1732.554859036
Atomization free energy at 298.15 K (kcal/mol): -1590.3387293121