Molecule SMILES: CC12C3C4C1C(=O)C2N34
Rotational constants A, B, C (GHz): 2.6743, 2.01091, 1.52237
Dipole moment mu (Debye): 3.45
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 895.4523
Zero-point vibrational energy (Hartree): 0.124591
Internal energy at 0 K (Hartree): -400.673566
Internal energy at 298.15 K (Hartree): -400.666729
Enthalpy at 298.15 K (Hartree): -400.665784
Free energy at 298.15 K (Hartree): -400.704655
Heat capacity at 298.15 K (cal/mol K): 27.337
Atomization energy at 0 K (kcal/mol): -1628.8947647991
Atomization energy at 298.15 K (kcal/mol): -1638.8257222331
Atomization enthalpy at 298.15 K (kcal/mol): -1647.715014727
Atomization free energy at 298.15 K (kcal/mol): -1518.8968296621