Molecule SMILES: CC1NCC(=N)OC1C
Rotational constants A, B, C (GHz): 2.80253, 1.36283, 1.06112
Dipole moment mu (Debye): 3.5448
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1203.2145
Zero-point vibrational energy (Hartree): 0.183806
Internal energy at 0 K (Hartree): -420.422563
Internal energy at 298.15 K (Hartree): -420.413556
Enthalpy at 298.15 K (Hartree): -420.412611
Free energy at 298.15 K (Hartree): -420.456038
Heat capacity at 298.15 K (cal/mol K): 34.637
Atomization energy at 0 K (kcal/mol): -1949.265092186
Atomization energy at 298.15 K (kcal/mol): -1962.2764913011
Atomization enthalpy at 298.15 K (kcal/mol): -1974.13076382
Atomization free energy at 298.15 K (kcal/mol): -1807.028882174