Molecule SMILES: C1NC1C1OC1C1CN1
Rotational constants A, B, C (GHz): 3.70369, 0.99633, 0.91717
Dipole moment mu (Debye): 0.5192
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1331.8923
Zero-point vibrational energy (Hartree): 0.16049
Internal energy at 0 K (Hartree): -419.121982
Internal energy at 298.15 K (Hartree): -419.113595
Enthalpy at 298.15 K (Hartree): -419.112651
Free energy at 298.15 K (Hartree): -419.155748
Heat capacity at 298.15 K (cal/mol K): 31.232
Atomization energy at 0 K (kcal/mol): -1760.990429371
Atomization energy at 298.15 K (kcal/mol): -1772.613778578
Atomization enthalpy at 298.15 K (kcal/mol): -1783.282686596
Atomization free energy at 298.15 K (kcal/mol): -1632.30778625