Molecule SMILES: O=CC12CC1CC(=O)N2
Rotational constants A, B, C (GHz): 2.85732, 1.40797, 1.07272
Dipole moment mu (Debye): 4.3217
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1099.8329
Zero-point vibrational energy (Hartree): 0.12455
Internal energy at 0 K (Hartree): -437.930479
Internal energy at 298.15 K (Hartree): -437.92269
Enthalpy at 298.15 K (Hartree): -437.921746
Free energy at 298.15 K (Hartree): -437.963087
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1653.4341317531
Atomization energy at 298.15 K (kcal/mol): -1662.76707311
Atomization enthalpy at 298.15 K (kcal/mol): -1671.656993113
Atomization free energy at 298.15 K (kcal/mol): -1544.1333591151