Molecule SMILES: CC1(C(=O)C=CN1C)C
Rotational constants A, B, C (GHz): 2.3568, 1.66866, 1.25
Dipole moment mu (Debye): 5.0253
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1089.905
Zero-point vibrational energy (Hartree): 0.169665
Internal energy at 0 K (Hartree): -403.193593
Internal energy at 298.15 K (Hartree): -403.183922
Enthalpy at 298.15 K (Hartree): -403.182978
Free energy at 298.15 K (Hartree): -403.228856
Heat capacity at 298.15 K (cal/mol K): 35.393
Atomization energy at 0 K (kcal/mol): -1954.531147714
Atomization energy at 298.15 K (kcal/mol): -1966.237955618
Atomization enthalpy at 298.15 K (kcal/mol): -1977.499859641
Atomization free energy at 298.15 K (kcal/mol): -1820.410511599