Molecule SMILES: CC1C=CC(=O)C2CN12
Rotational constants A, B, C (GHz): 3.28115, 1.4426, 1.11478
Dipole moment mu (Debye): 3.5436
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1096.7953
Zero-point vibrational energy (Hartree): 0.148641
Internal energy at 0 K (Hartree): -401.9541
Internal energy at 298.15 K (Hartree): -401.946317
Enthalpy at 298.15 K (Hartree): -401.945373
Free energy at 298.15 K (Hartree): -401.98625
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1804.589754691
Atomization energy at 298.15 K (kcal/mol): -1815.7041940991
Atomization enthalpy at 298.15 K (kcal/mol): -1825.780106112
Atomization free energy at 298.15 K (kcal/mol): -1681.886644831