Molecule SMILES: O=C1OC2CC1NCC2
Rotational constants A, B, C (GHz): 2.55153, 1.80096, 1.6009
Dipole moment mu (Debye): 3.469
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 927.656
Zero-point vibrational energy (Hartree): 0.152372
Internal energy at 0 K (Hartree): -439.133106
Internal energy at 298.15 K (Hartree): -439.126341
Enthalpy at 298.15 K (Hartree): -439.125397
Free energy at 298.15 K (Hartree): -439.164068
Heat capacity at 298.15 K (cal/mol K): 27.673
Atomization energy at 0 K (kcal/mol): -1780.2417779821
Atomization energy at 298.15 K (kcal/mol): -1791.994394043
Atomization enthalpy at 298.15 K (kcal/mol): -1802.070306056
Atomization free energy at 298.15 K (kcal/mol): -1656.537163758