Molecule SMILES: CC1OC(=N)C1(C)CO
Rotational constants A, B, C (GHz): 2.30716, 1.43308, 1.14052
Dipole moment mu (Debye): 2.9776
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1169.9622
Zero-point vibrational energy (Hartree): 0.169866
Internal energy at 0 K (Hartree): -440.293613
Internal energy at 298.15 K (Hartree): -440.284062
Enthalpy at 298.15 K (Hartree): -440.283117
Free energy at 298.15 K (Hartree): -440.327601
Heat capacity at 298.15 K (cal/mol K): 35.678
Atomization energy at 0 K (kcal/mol): -1880.618745131
Atomization energy at 298.15 K (kcal/mol): -1892.4002266061
Atomization enthalpy at 298.15 K (kcal/mol): -1903.66150312
Atomization free energy at 298.15 K (kcal/mol): -1745.442011369