Molecule SMILES: CN=C1CC(=N)OCO1
Rotational constants A, B, C (GHz): 3.45101, 1.18053, 0.95071
Dipole moment mu (Debye): 3.1292
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1233.9762
Zero-point vibrational energy (Hartree): 0.136494
Internal energy at 0 K (Hartree): -455.163836
Internal energy at 298.15 K (Hartree): -455.155353
Enthalpy at 298.15 K (Hartree): -455.154409
Free energy at 298.15 K (Hartree): -455.197915
Heat capacity at 298.15 K (cal/mol K): 30.541
Atomization energy at 0 K (kcal/mol): -1650.920958208
Atomization energy at 298.15 K (kcal/mol): -1660.706333554
Atomization enthalpy at 298.15 K (kcal/mol): -1670.189249562
Atomization free energy at 298.15 K (kcal/mol): -1535.5496635041