Molecule SMILES: CC1=C(N)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.10998, 1.95373, 1.1062
Dipole moment mu (Debye): 5.5359
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1098.185
Zero-point vibrational energy (Hartree): 0.148245
Internal energy at 0 K (Hartree): -401.987928
Internal energy at 298.15 K (Hartree): -401.979356
Enthalpy at 298.15 K (Hartree): -401.978412
Free energy at 298.15 K (Hartree): -402.020911
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1825.817129143
Atomization energy at 298.15 K (kcal/mol): -1836.4364639501
Atomization enthalpy at 298.15 K (kcal/mol): -1846.512375963
Atomization free energy at 298.15 K (kcal/mol): -1703.63673428