Molecule SMILES: CN(C)C1(CC1O)C=O
Rotational constants A, B, C (GHz): 2.04526, 1.50045, 1.2235
Dipole moment mu (Debye): 1.6354
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1143.0932
Zero-point vibrational energy (Hartree): 0.168366
Internal energy at 0 K (Hartree): -440.261024
Internal energy at 298.15 K (Hartree): -440.251258
Enthalpy at 298.15 K (Hartree): -440.250313
Free energy at 298.15 K (Hartree): -440.29507
Heat capacity at 298.15 K (cal/mol K): 36.429
Atomization energy at 0 K (kcal/mol): -1860.1688543301
Atomization energy at 298.15 K (kcal/mol): -1871.8154213701
Atomization enthalpy at 298.15 K (kcal/mol): -1883.076697884
Atomization free energy at 298.15 K (kcal/mol): -1725.02851609