Molecule SMILES: CCC1C=CC(=O)N1C
Rotational constants A, B, C (GHz): 3.00196, 1.21702, 0.92368
Dipole moment mu (Debye): 4.2493
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1300.5004
Zero-point vibrational energy (Hartree): 0.171064
Internal energy at 0 K (Hartree): -403.204059
Internal energy at 298.15 K (Hartree): -403.194748
Enthalpy at 298.15 K (Hartree): -403.193804
Free energy at 298.15 K (Hartree): -403.238363
Heat capacity at 298.15 K (cal/mol K): 33.957
Atomization energy at 0 K (kcal/mol): -1961.098656908
Atomization energy at 298.15 K (kcal/mol): -1973.0313680521
Atomization enthalpy at 298.15 K (kcal/mol): -1984.293272075
Atomization free energy at 298.15 K (kcal/mol): -1826.3762396621