Molecule SMILES: CN=C1CC(C)(O)CO1
Rotational constants A, B, C (GHz): 3.7237, 1.00168, 0.96335
Dipole moment mu (Debye): 3.0912
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1329.7089
Zero-point vibrational energy (Hartree): 0.169395
Internal energy at 0 K (Hartree): -440.306087
Internal energy at 298.15 K (Hartree): -440.296367
Enthalpy at 298.15 K (Hartree): -440.295423
Free energy at 298.15 K (Hartree): -440.341125
Heat capacity at 298.15 K (cal/mol K): 35.594
Atomization energy at 0 K (kcal/mol): -1888.446292397
Atomization energy at 298.15 K (kcal/mol): -1900.121724851
Atomization enthalpy at 298.15 K (kcal/mol): -1911.383628874
Atomization free energy at 298.15 K (kcal/mol): -1753.928443085