Molecule SMILES: CN=C1CC(O1)C(C)O
Rotational constants A, B, C (GHz): 3.34161, 0.96467, 0.91305
Dipole moment mu (Debye): 2.1052
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1399.1098
Zero-point vibrational energy (Hartree): 0.169062
Internal energy at 0 K (Hartree): -440.286473
Internal energy at 298.15 K (Hartree): -440.276556
Enthalpy at 298.15 K (Hartree): -440.275612
Free energy at 298.15 K (Hartree): -440.32187
Heat capacity at 298.15 K (cal/mol K): 35.659
Atomization energy at 0 K (kcal/mol): -1876.138330871
Atomization energy at 298.15 K (kcal/mol): -1887.6901440521
Atomization enthalpy at 298.15 K (kcal/mol): -1898.952048075
Atomization free energy at 298.15 K (kcal/mol): -1741.84575729