Molecule SMILES: CN=COCC(C)O
Rotational constants A, B, C (GHz): 4.96546, 0.81493, 0.78792
Dipole moment mu (Debye): 1.7161
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1514.7629
Zero-point vibrational energy (Hartree): 0.162435
Internal energy at 0 K (Hartree): -402.191608
Internal energy at 298.15 K (Hartree): -402.181674
Enthalpy at 298.15 K (Hartree): -402.18073
Free energy at 298.15 K (Hartree): -402.227245
Heat capacity at 298.15 K (cal/mol K): 34.361
Atomization energy at 0 K (kcal/mol): -1720.457740534
Atomization energy at 298.15 K (kcal/mol): -1731.109705809
Atomization enthalpy at 298.15 K (kcal/mol): -1741.779241336
Atomization free energy at 298.15 K (kcal/mol): -1595.442887518