Molecule SMILES: CC1(C)NC2C1OC2=O
Rotational constants A, B, C (GHz): 3.52903, 1.27276, 1.18673
Dipole moment mu (Debye): 5.0078
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1101.7722
Zero-point vibrational energy (Hartree): 0.146935
Internal energy at 0 K (Hartree): -439.085192
Internal energy at 298.15 K (Hartree): -439.076884
Enthalpy at 298.15 K (Hartree): -439.075939
Free energy at 298.15 K (Hartree): -439.117784
Heat capacity at 298.15 K (cal/mol K): 31.944
Atomization energy at 0 K (kcal/mol): -1750.1753117561
Atomization energy at 298.15 K (kcal/mol): -1760.9596814301
Atomization enthalpy at 298.15 K (kcal/mol): -1771.034965934
Atomization free energy at 298.15 K (kcal/mol): -1627.493537202