Molecule SMILES: C1CC1OC(=O)NC=N
Rotational constants A, B, C (GHz): 5.78156, 0.77618, 0.72184
Dipole moment mu (Debye): 4.0305
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1560.3587
Zero-point vibrational energy (Hartree): 0.135356
Internal energy at 0 K (Hartree): -455.16256
Internal energy at 298.15 K (Hartree): -455.153409
Enthalpy at 298.15 K (Hartree): -455.152465
Free energy at 298.15 K (Hartree): -455.198006
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1650.120256724
Atomization energy at 298.15 K (kcal/mol): -1659.486456058
Atomization enthalpy at 298.15 K (kcal/mol): -1668.969372066
Atomization free energy at 298.15 K (kcal/mol): -1535.606766823