Molecule SMILES: OC1CC2CC2C2NC12
Rotational constants A, B, C (GHz): 2.82362, 1.58105, 1.20794
Dipole moment mu (Debye): 1.8536
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1067.5221
Zero-point vibrational energy (Hartree): 0.174273
Internal energy at 0 K (Hartree): -403.119763
Internal energy at 298.15 K (Hartree): -403.112237
Enthalpy at 298.15 K (Hartree): -403.111293
Free energy at 298.15 K (Hartree): -403.15138
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1908.202158244
Atomization energy at 298.15 K (kcal/mol): -1921.2549729531
Atomization enthalpy at 298.15 K (kcal/mol): -1932.516876976
Atomization free energy at 298.15 K (kcal/mol): -1771.7936243151