Molecule SMILES: ON=C1C2NC2C11CC1
Rotational constants A, B, C (GHz): 2.42731, 1.56275, 1.0817
Dipole moment mu (Debye): 2.0505
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1121.0915
Zero-point vibrational energy (Hartree): 0.135527
Internal energy at 0 K (Hartree): -417.891676
Internal energy at 298.15 K (Hartree): -417.883638
Enthalpy at 298.15 K (Hartree): -417.882694
Free energy at 298.15 K (Hartree): -417.924181
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -1616.813961531
Atomization energy at 298.15 K (kcal/mol): -1626.879205891
Atomization enthalpy at 298.15 K (kcal/mol): -1636.362121899
Atomization free energy at 298.15 K (kcal/mol): -1500.710991333