Molecule SMILES: CC(=N)N1CCOC1=O
Rotational constants A, B, C (GHz): 2.74614, 1.53468, 1.00855
Dipole moment mu (Debye): 4.0897
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1138.289
Zero-point vibrational energy (Hartree): 0.137383
Internal energy at 0 K (Hartree): -455.204263
Internal energy at 298.15 K (Hartree): -455.195876
Enthalpy at 298.15 K (Hartree): -455.194932
Free energy at 298.15 K (Hartree): -455.237874
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1676.289264551
Atomization energy at 298.15 K (kcal/mol): -1686.134880761
Atomization enthalpy at 298.15 K (kcal/mol): -1695.617796769
Atomization free energy at 298.15 K (kcal/mol): -1560.624295635