Molecule SMILES: COC1CN=C(N)C1=O
Rotational constants A, B, C (GHz): 3.08101, 1.3039, 0.95399
Dipole moment mu (Debye): 0.6442
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1207.1357
Zero-point vibrational energy (Hartree): 0.1359
Internal energy at 0 K (Hartree): -455.165769
Internal energy at 298.15 K (Hartree): -455.156827
Enthalpy at 298.15 K (Hartree): -455.155883
Free energy at 298.15 K (Hartree): -455.19984
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1652.1339331051
Atomization energy at 298.15 K (kcal/mol): -1661.6312818201
Atomization enthalpy at 298.15 K (kcal/mol): -1671.1141978281
Atomization free energy at 298.15 K (kcal/mol): -1536.7576183291