Molecule SMILES: C1NC1C1OCC11CN1
Rotational constants A, B, C (GHz): 2.75852, 1.32632, 1.00345
Dipole moment mu (Debye): 2.398
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1207.8076
Zero-point vibrational energy (Hartree): 0.160255
Internal energy at 0 K (Hartree): -419.121839
Internal energy at 298.15 K (Hartree): -419.113526
Enthalpy at 298.15 K (Hartree): -419.112582
Free energy at 298.15 K (Hartree): -419.155507
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1760.9006955841
Atomization energy at 298.15 K (kcal/mol): -1772.570480457
Atomization enthalpy at 298.15 K (kcal/mol): -1783.239388475
Atomization free energy at 298.15 K (kcal/mol): -1632.156556581