Molecule SMILES: CC12CC1N=CNC2=O
Rotational constants A, B, C (GHz): 2.41499, 1.98701, 1.26415
Dipole moment mu (Debye): 1.2259
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 992.1132
Zero-point vibrational energy (Hartree): 0.138008
Internal energy at 0 K (Hartree): -418.054629
Internal energy at 298.15 K (Hartree): -418.046966
Enthalpy at 298.15 K (Hartree): -418.046022
Free energy at 298.15 K (Hartree): -418.086506
Heat capacity at 298.15 K (cal/mol K): 29.863
Atomization energy at 0 K (kcal/mol): -1719.068435608
Atomization energy at 298.15 K (kcal/mol): -1729.368995843
Atomization enthalpy at 298.15 K (kcal/mol): -1738.851911851
Atomization free energy at 298.15 K (kcal/mol): -1602.571389758