Molecule SMILES: CC(C)(c1ncon1)O
Rotational constants A, B, C (GHz): 3.25539, 1.25638, 1.12133
Dipole moment mu (Debye): 1.8918
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1127.7673
Zero-point vibrational energy (Hartree): 0.13473
Internal energy at 0 K (Hartree): -455.151851
Internal energy at 298.15 K (Hartree): -455.143143
Enthalpy at 298.15 K (Hartree): -455.142199
Free energy at 298.15 K (Hartree): -455.185383
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1643.4002628431
Atomization energy at 298.15 K (kcal/mol): -1653.0444486641
Atomization enthalpy at 298.15 K (kcal/mol): -1662.5273646721
Atomization free energy at 298.15 K (kcal/mol): -1527.6857207161