Molecule SMILES: CN=C1COC(=O)CN1
Rotational constants A, B, C (GHz): 4.25467, 1.0495, 0.89155
Dipole moment mu (Debye): 3.8224
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1282.4769
Zero-point vibrational energy (Hartree): 0.13626
Internal energy at 0 K (Hartree): -455.179891
Internal energy at 298.15 K (Hartree): -455.171115
Enthalpy at 298.15 K (Hartree): -455.170171
Free energy at 298.15 K (Hartree): -455.213828
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1660.995615203
Atomization energy at 298.15 K (kcal/mol): -1670.597130412
Atomization enthalpy at 298.15 K (kcal/mol): -1680.08004642
Atomization free energy at 298.15 K (kcal/mol): -1545.535214221