Molecule SMILES: C1C2OC1C21CN=CO1
Rotational constants A, B, C (GHz): 4.12403, 1.47981, 1.24402
Dipole moment mu (Debye): 1.7048
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 979.7007
Zero-point vibrational energy (Hartree): 0.125397
Internal energy at 0 K (Hartree): -437.818373
Internal energy at 298.15 K (Hartree): -437.811699
Enthalpy at 298.15 K (Hartree): -437.810755
Free energy at 298.15 K (Hartree): -437.849617
Heat capacity at 298.15 K (cal/mol K): 26.352
Atomization energy at 0 K (kcal/mol): -1583.0866077991
Atomization energy at 298.15 K (kcal/mol): -1593.119221691
Atomization enthalpy at 298.15 K (kcal/mol): -1602.009141694
Atomization free energy at 298.15 K (kcal/mol): -1472.9299128851