Molecule SMILES: CN1C(=N)CCOC1=O
Rotational constants A, B, C (GHz): 2.25773, 1.92129, 1.08342
Dipole moment mu (Debye): 1.8904
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1076.6307
Zero-point vibrational energy (Hartree): 0.138043
Internal energy at 0 K (Hartree): -455.204908
Internal energy at 298.15 K (Hartree): -455.196835
Enthalpy at 298.15 K (Hartree): -455.195891
Free energy at 298.15 K (Hartree): -455.237809
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1676.694007856
Atomization energy at 298.15 K (kcal/mol): -1686.7366618921
Atomization enthalpy at 298.15 K (kcal/mol): -1696.2195779
Atomization free energy at 298.15 K (kcal/mol): -1560.58350755