Molecule SMILES: O=C1CC2NC2CCO1
Rotational constants A, B, C (GHz): 2.73162, 1.51676, 1.05946
Dipole moment mu (Debye): 4.4104
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1111.8301
Zero-point vibrational energy (Hartree): 0.149845
Internal energy at 0 K (Hartree): -439.090991
Internal energy at 298.15 K (Hartree): -439.083249
Enthalpy at 298.15 K (Hartree): -439.082305
Free energy at 298.15 K (Hartree): -439.123666
Heat capacity at 298.15 K (cal/mol K): 29.649
Atomization energy at 0 K (kcal/mol): -1753.814236447
Atomization energy at 298.15 K (kcal/mol): -1764.953776215
Atomization enthalpy at 298.15 K (kcal/mol): -1775.029688228
Atomization free energy at 298.15 K (kcal/mol): -1631.18454514