Molecule SMILES: OC1CC2NC12C1CC1
Rotational constants A, B, C (GHz): 3.01495, 1.29959, 1.09004
Dipole moment mu (Debye): 2.7054
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1179.3237
Zero-point vibrational energy (Hartree): 0.171834
Internal energy at 0 K (Hartree): -403.087871
Internal energy at 298.15 K (Hartree): -403.079542
Enthalpy at 298.15 K (Hartree): -403.078598
Free energy at 298.15 K (Hartree): -403.121515
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1888.189641216
Atomization energy at 298.15 K (kcal/mol): -1900.7385661981
Atomization enthalpy at 298.15 K (kcal/mol): -1912.000470221
Atomization free energy at 298.15 K (kcal/mol): -1753.05306803