Molecule SMILES: CC1(CC(=N)O1)C1CO1
Rotational constants A, B, C (GHz): 2.85816, 1.31752, 1.0972
Dipole moment mu (Debye): 2.1608
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1148.1509
Zero-point vibrational energy (Hartree): 0.146269
Internal energy at 0 K (Hartree): -439.066422
Internal energy at 298.15 K (Hartree): -439.057862
Enthalpy at 298.15 K (Hartree): -439.056917
Free energy at 298.15 K (Hartree): -439.099937
Heat capacity at 298.15 K (cal/mol K): 32.094
Atomization energy at 0 K (kcal/mol): -1738.396967826
Atomization energy at 298.15 K (kcal/mol): -1749.023205232
Atomization enthalpy at 298.15 K (kcal/mol): -1759.098489736
Atomization free energy at 298.15 K (kcal/mol): -1616.2943840791