Molecule SMILES: CN=C1OCC(C)C1=O
Rotational constants A, B, C (GHz): 3.26209, 1.20496, 0.9134
Dipole moment mu (Debye): 3.8837
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1288.8887
Zero-point vibrational energy (Hartree): 0.146472
Internal energy at 0 K (Hartree): -439.116497
Internal energy at 298.15 K (Hartree): -439.107197
Enthalpy at 298.15 K (Hartree): -439.106253
Free energy at 298.15 K (Hartree): -439.151412
Heat capacity at 298.15 K (cal/mol K): 32.64
Atomization energy at 0 K (kcal/mol): -1769.819481001
Atomization energy at 298.15 K (kcal/mol): -1779.981361747
Atomization enthalpy at 298.15 K (kcal/mol): -1790.05727376
Atomization free energy at 298.15 K (kcal/mol): -1648.595409854