Molecule SMILES: N=C1CCC(=N)OCO1
Rotational constants A, B, C (GHz): 3.36139, 1.30342, 1.00656
Dipole moment mu (Debye): 2.0737
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1146.3311
Zero-point vibrational energy (Hartree): 0.138055
Internal energy at 0 K (Hartree): -455.163349
Internal energy at 298.15 K (Hartree): -455.155462
Enthalpy at 298.15 K (Hartree): -455.154518
Free energy at 298.15 K (Hartree): -455.196449
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1650.615361325
Atomization energy at 298.15 K (kcal/mol): -1660.774732035
Atomization enthalpy at 298.15 K (kcal/mol): -1670.257648043
Atomization free energy at 298.15 K (kcal/mol): -1534.62973531