Molecule SMILES: COC1OCCN=C1N
Rotational constants A, B, C (GHz): 2.46016, 1.52249, 0.99493
Dipole moment mu (Debye): 1.7317
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1200.6364
Zero-point vibrational energy (Hartree): 0.160396
Internal energy at 0 K (Hartree): -456.346083
Internal energy at 298.15 K (Hartree): -456.337264
Enthalpy at 298.15 K (Hartree): -456.33632
Free energy at 298.15 K (Hartree): -456.379646
Heat capacity at 298.15 K (cal/mol K): 33.013
Atomization energy at 0 K (kcal/mol): -1764.9399710171
Atomization energy at 298.15 K (kcal/mol): -1776.291608827
Atomization enthalpy at 298.15 K (kcal/mol): -1786.960516845
Atomization free energy at 298.15 K (kcal/mol): -1635.873919897