Molecule SMILES: CN=C1OC(C)C1CO
Rotational constants A, B, C (GHz): 1.84781, 1.53291, 0.92797
Dipole moment mu (Debye): 2.691
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1313.7789
Zero-point vibrational energy (Hartree): 0.169924
Internal energy at 0 K (Hartree): -440.283463
Internal energy at 298.15 K (Hartree): -440.273608
Enthalpy at 298.15 K (Hartree): -440.272664
Free energy at 298.15 K (Hartree): -440.318654
Heat capacity at 298.15 K (cal/mol K): 35.175
Atomization energy at 0 K (kcal/mol): -1874.249528781
Atomization energy at 298.15 K (kcal/mol): -1885.84024752
Atomization enthalpy at 298.15 K (kcal/mol): -1897.102151543
Atomization free energy at 298.15 K (kcal/mol): -1739.827688346