Molecule SMILES: CN=COC(=O)N1CC1
Rotational constants A, B, C (GHz): 5.09852, 0.76927, 0.68818
Dipole moment mu (Debye): 1.7103
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1633.0141
Zero-point vibrational energy (Hartree): 0.134274
Internal energy at 0 K (Hartree): -455.148013
Internal energy at 298.15 K (Hartree): -455.138689
Enthalpy at 298.15 K (Hartree): -455.137745
Free energy at 298.15 K (Hartree): -455.183203
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1640.991883301
Atomization energy at 298.15 K (kcal/mol): -1650.249523578
Atomization enthalpy at 298.15 K (kcal/mol): -1659.732439586
Atomization free energy at 298.15 K (kcal/mol): -1526.317751096