Molecule SMILES: CC1(CC(O)C=O)CN1
Rotational constants A, B, C (GHz): 2.9047, 1.00414, 0.85412
Dipole moment mu (Debye): 4.2292
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1398.962
Zero-point vibrational energy (Hartree): 0.168836
Internal energy at 0 K (Hartree): -440.270608
Internal energy at 298.15 K (Hartree): -440.260948
Enthalpy at 298.15 K (Hartree): -440.260004
Free energy at 298.15 K (Hartree): -440.305676
Heat capacity at 298.15 K (cal/mol K): 35.527
Atomization energy at 0 K (kcal/mol): -1866.1829005861
Atomization energy at 298.15 K (kcal/mol): -1877.89598358
Atomization enthalpy at 298.15 K (kcal/mol): -1889.157887603
Atomization free energy at 298.15 K (kcal/mol): -1731.683876544