Molecule SMILES: COC1OC(=N)C=C1C
Rotational constants A, B, C (GHz): 2.2316, 1.51908, 0.95384
Dipole moment mu (Debye): 3.3812
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1239.2947
Zero-point vibrational energy (Hartree): 0.146884
Internal energy at 0 K (Hartree): -439.112412
Internal energy at 298.15 K (Hartree): -439.103403
Enthalpy at 298.15 K (Hartree): -439.102459
Free energy at 298.15 K (Hartree): -439.146387
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1767.2561067361
Atomization energy at 298.15 K (kcal/mol): -1777.600592601
Atomization enthalpy at 298.15 K (kcal/mol): -1787.676504614
Atomization free energy at 298.15 K (kcal/mol): -1645.442177129