Molecule SMILES: ON=C1C2C3CCC1N23
Rotational constants A, B, C (GHz): 3.31982, 1.46166, 1.24853
Dipole moment mu (Debye): 1.5087
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1023.8625
Zero-point vibrational energy (Hartree): 0.137867
Internal energy at 0 K (Hartree): -417.933523
Internal energy at 298.15 K (Hartree): -417.926314
Enthalpy at 298.15 K (Hartree): -417.92537
Free energy at 298.15 K (Hartree): -417.96516
Heat capacity at 298.15 K (cal/mol K): 28.523
Atomization energy at 0 K (kcal/mol): -1643.073330654
Atomization energy at 298.15 K (kcal/mol): -1653.6587799751
Atomization enthalpy at 298.15 K (kcal/mol): -1663.141695983
Atomization free energy at 298.15 K (kcal/mol): -1526.425682644