Molecule SMILES: OC12CC1CC1NC21
Rotational constants A, B, C (GHz): 3.46015, 2.14836, 1.80183
Dipole moment mu (Debye): 1.3027
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 792.7597
Zero-point vibrational energy (Hartree): 0.143977
Internal energy at 0 K (Hartree): -363.823487
Internal energy at 298.15 K (Hartree): -363.816901
Enthalpy at 298.15 K (Hartree): -363.815956
Free energy at 298.15 K (Hartree): -363.853667
Heat capacity at 298.15 K (cal/mol K): 27.275
Atomization energy at 0 K (kcal/mol): -1626.4769726221
Atomization energy at 298.15 K (kcal/mol): -1637.4533600501
Atomization enthalpy at 298.15 K (kcal/mol): -1646.936276058
Atomization free energy at 298.15 K (kcal/mol): -1511.664788437