Molecule SMILES: CC1(O)CC1OC(N)=O
Rotational constants A, B, C (GHz): 3.11311, 1.00499, 0.97063
Dipole moment mu (Debye): 3.338
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1301.7216
Zero-point vibrational energy (Hartree): 0.144926
Internal energy at 0 K (Hartree): -476.247783
Internal energy at 298.15 K (Hartree): -476.237909
Enthalpy at 298.15 K (Hartree): -476.236965
Free energy at 298.15 K (Hartree): -476.283537
Heat capacity at 298.15 K (cal/mol K): 36.093
Atomization energy at 0 K (kcal/mol): -1715.5267748121
Atomization energy at 298.15 K (kcal/mol): -1725.3278378831
Atomization enthalpy at 298.15 K (kcal/mol): -1735.4037498961
Atomization free energy at 298.15 K (kcal/mol): -1594.5731600441