Molecule SMILES: C1CC2NC2CO1
Rotational constants A, B, C (GHz): 4.12732, 3.17761, 2.14759
Dipole moment mu (Debye): 2.616
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 644.3665
Zero-point vibrational energy (Hartree): 0.139997
Internal energy at 0 K (Hartree): -325.751822
Internal energy at 298.15 K (Hartree): -325.745995
Enthalpy at 298.15 K (Hartree): -325.74505
Free energy at 298.15 K (Hartree): -325.781272
Heat capacity at 298.15 K (cal/mol K): 22.899
Atomization energy at 0 K (kcal/mol): -1485.354591085
Atomization energy at 298.15 K (kcal/mol): -1495.918077591
Atomization enthalpy at 298.15 K (kcal/mol): -1504.808625103
Atomization free energy at 298.15 K (kcal/mol): -1379.211443735