Molecule SMILES: O=CCOC1=NCCN1
Rotational constants A, B, C (GHz): 6.34841, 0.73197, 0.66675
Dipole moment mu (Debye): 3.7238
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1617.3086
Zero-point vibrational energy (Hartree): 0.135876
Internal energy at 0 K (Hartree): -455.160851
Internal energy at 298.15 K (Hartree): -455.151979
Enthalpy at 298.15 K (Hartree): -455.151035
Free energy at 298.15 K (Hartree): -455.196675
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1649.047843843
Atomization energy at 298.15 K (kcal/mol): -1658.589118188
Atomization enthalpy at 298.15 K (kcal/mol): -1668.072034196
Atomization free energy at 298.15 K (kcal/mol): -1534.7715523441