Molecule SMILES: COC1COC(=N)O1
Rotational constants A, B, C (GHz): 4.04965, 1.63781, 1.30724
Dipole moment mu (Debye): 3.6798
Isotropic polarizability alpha (Bohr^3): 59.17
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 933.4147
Zero-point vibrational energy (Hartree): 0.119324
Internal energy at 0 K (Hartree): -436.951039
Internal energy at 298.15 K (Hartree): -436.943569
Enthalpy at 298.15 K (Hartree): -436.942625
Free energy at 298.15 K (Hartree): -436.983419
Heat capacity at 298.15 K (cal/mol K): 26.394
Atomization energy at 0 K (kcal/mol): -1433.5079149781
Atomization energy at 298.15 K (kcal/mol): -1442.1512239441
Atomization enthalpy at 298.15 K (kcal/mol): -1450.4487754511
Atomization free energy at 298.15 K (kcal/mol): -1332.9351650211