Molecule SMILES: CC1(C(=NO)CO1)C
Rotational constants A, B, C (GHz): 3.33117, 1.51644, 1.35869
Dipole moment mu (Debye): 1.0785
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 986.2809
Zero-point vibrational energy (Hartree): 0.139181
Internal energy at 0 K (Hartree): -400.944193
Internal energy at 298.15 K (Hartree): -400.935445
Enthalpy at 298.15 K (Hartree): -400.934501
Free energy at 298.15 K (Hartree): -400.977158
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1565.5452212131
Atomization energy at 298.15 K (kcal/mol): -1575.164306674
Atomization enthalpy at 298.15 K (kcal/mol): -1584.647850191
Atomization free energy at 298.15 K (kcal/mol): -1452.224625921