Molecule SMILES: CC1C2C1C1N=COC21
Rotational constants A, B, C (GHz): 3.44015, 1.39969, 1.36922
Dipole moment mu (Debye): 1.7856
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1024.8344
Zero-point vibrational energy (Hartree): 0.149739
Internal energy at 0 K (Hartree): -401.931879
Internal energy at 298.15 K (Hartree): -401.924763
Enthalpy at 298.15 K (Hartree): -401.923819
Free energy at 298.15 K (Hartree): -401.963245
Heat capacity at 298.15 K (cal/mol K): 28.389
Atomization energy at 0 K (kcal/mol): -1790.645877202
Atomization energy at 298.15 K (kcal/mol): -1802.178865113
Atomization enthalpy at 298.15 K (kcal/mol): -1812.254777126
Atomization free energy at 298.15 K (kcal/mol): -1667.450800286