Molecule SMILES: CCC1CC=CC2NC12
Rotational constants A, B, C (GHz): 3.05433, 1.2437, 0.97872
Dipole moment mu (Debye): 1.338
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1283.9355
Zero-point vibrational energy (Hartree): 0.19628
Internal energy at 0 K (Hartree): -367.207561
Internal energy at 298.15 K (Hartree): -367.198981
Enthalpy at 298.15 K (Hartree): -367.198037
Free energy at 298.15 K (Hartree): -367.240768
Heat capacity at 298.15 K (cal/mol K): 33.7
Atomization energy at 0 K (kcal/mol): -2099.6294262751
Atomization energy at 298.15 K (kcal/mol): -2113.7985794951
Atomization enthalpy at 298.15 K (kcal/mol): -2126.246475528
Atomization free energy at 298.15 K (kcal/mol): -1951.1036935561