Molecule SMILES: CC1=CCC2C1NC2=O
Rotational constants A, B, C (GHz): 3.01687, 1.42989, 1.1358
Dipole moment mu (Debye): 3.7697
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1106.594
Zero-point vibrational energy (Hartree): 0.148964
Internal energy at 0 K (Hartree): -401.991661
Internal energy at 298.15 K (Hartree): -401.983717
Enthalpy at 298.15 K (Hartree): -401.982773
Free energy at 298.15 K (Hartree): -402.024167
Heat capacity at 298.15 K (cal/mol K): 30.481
Atomization energy at 0 K (kcal/mol): -1828.1596202401
Atomization energy at 298.15 K (kcal/mol): -1839.1730306991
Atomization enthalpy at 298.15 K (kcal/mol): -1849.248942712
Atomization free energy at 298.15 K (kcal/mol): -1705.6799035841