Molecule SMILES: N=C1CC(CO1)C1CN1
Rotational constants A, B, C (GHz): 3.65638, 1.04363, 0.93368
Dipole moment mu (Debye): 3.1366
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1290.8967
Zero-point vibrational energy (Hartree): 0.161488
Internal energy at 0 K (Hartree): -419.198554
Internal energy at 298.15 K (Hartree): -419.190396
Enthalpy at 298.15 K (Hartree): -419.189452
Free energy at 298.15 K (Hartree): -419.232095
Heat capacity at 298.15 K (cal/mol K): 30.66
Atomization energy at 0 K (kcal/mol): -1809.040048519
Atomization energy at 298.15 K (kcal/mol): -1820.8070972871
Atomization enthalpy at 298.15 K (kcal/mol): -1831.476005305
Atomization free energy at 298.15 K (kcal/mol): -1680.216215873