Molecule SMILES: CC1=CCOC(=O)C1N
Rotational constants A, B, C (GHz): 2.20542, 1.76836, 1.02908
Dipole moment mu (Debye): 3.3448
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1143.5161
Zero-point vibrational energy (Hartree): 0.148072
Internal energy at 0 K (Hartree): -439.123362
Internal energy at 298.15 K (Hartree): -439.114497
Enthalpy at 298.15 K (Hartree): -439.113553
Free energy at 298.15 K (Hartree): -439.157585
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -1774.1273302861
Atomization energy at 298.15 K (kcal/mol): -1784.562177447
Atomization enthalpy at 298.15 K (kcal/mol): -1794.6380894601
Atomization free energy at 298.15 K (kcal/mol): -1652.469022911