Molecule SMILES: O=C1OC2CCNC12
Rotational constants A, B, C (GHz): 3.81497, 2.07154, 1.67848
Dipole moment mu (Debye): 4.967
Isotropic polarizability alpha (Bohr^3): 59.87
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 783.8483
Zero-point vibrational energy (Hartree): 0.121843
Internal energy at 0 K (Hartree): -399.825513
Internal energy at 298.15 K (Hartree): -399.819291
Enthalpy at 298.15 K (Hartree): -399.818347
Free energy at 298.15 K (Hartree): -399.855955
Heat capacity at 298.15 K (cal/mol K): 24.072
Atomization energy at 0 K (kcal/mol): -1491.4150730071
Atomization energy at 298.15 K (kcal/mol): -1500.842140714
Atomization enthalpy at 298.15 K (kcal/mol): -1509.139692221
Atomization free energy at 298.15 K (kcal/mol): -1389.88223428