Molecule SMILES: CC1NC1C1=NCCO1
Rotational constants A, B, C (GHz): 3.58509, 1.08335, 0.98027
Dipole moment mu (Debye): 2.0532
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1282.841
Zero-point vibrational energy (Hartree): 0.160591
Internal energy at 0 K (Hartree): -419.199557
Internal energy at 298.15 K (Hartree): -419.190912
Enthalpy at 298.15 K (Hartree): -419.189967
Free energy at 298.15 K (Hartree): -419.233954
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1809.669440046
Atomization energy at 298.15 K (kcal/mol): -1821.1308919311
Atomization enthalpy at 298.15 K (kcal/mol): -1831.79917244
Atomization free energy at 298.15 K (kcal/mol): -1681.382755104