Molecule SMILES: CC1OC(C2CN2)C1=O
Rotational constants A, B, C (GHz): 2.64978, 1.30178, 1.10356
Dipole moment mu (Debye): 2.2124
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1168.8336
Zero-point vibrational energy (Hartree): 0.14653
Internal energy at 0 K (Hartree): -439.054663
Internal energy at 298.15 K (Hartree): -439.045878
Enthalpy at 298.15 K (Hartree): -439.044933
Free energy at 298.15 K (Hartree): -439.088846
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1731.0180894951
Atomization energy at 298.15 K (kcal/mol): -1741.503137376
Atomization enthalpy at 298.15 K (kcal/mol): -1751.57842188
Atomization free energy at 298.15 K (kcal/mol): -1609.3346817601