Molecule SMILES: CC1CC(=O)C(C)=C1N
Rotational constants A, B, C (GHz): 2.18427, 1.57557, 0.98458
Dipole moment mu (Debye): 5.5939
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1234.2812
Zero-point vibrational energy (Hartree): 0.170463
Internal energy at 0 K (Hartree): -403.214053
Internal energy at 298.15 K (Hartree): -403.204276
Enthalpy at 298.15 K (Hartree): -403.203332
Free energy at 298.15 K (Hartree): -403.248832
Heat capacity at 298.15 K (cal/mol K): 36.121
Atomization energy at 0 K (kcal/mol): -1967.369981854
Atomization energy at 298.15 K (kcal/mol): -1979.010273804
Atomization enthalpy at 298.15 K (kcal/mol): -1990.272177827
Atomization free energy at 298.15 K (kcal/mol): -1832.945631383