Molecule SMILES: ON=C1C2NC1C1CC21
Rotational constants A, B, C (GHz): 3.00605, 1.53104, 1.32901
Dipole moment mu (Debye): 1.9868
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 999.1063
Zero-point vibrational energy (Hartree): 0.137805
Internal energy at 0 K (Hartree): -417.894771
Internal energy at 298.15 K (Hartree): -417.887718
Enthalpy at 298.15 K (Hartree): -417.886774
Free energy at 298.15 K (Hartree): -417.9261
Heat capacity at 298.15 K (cal/mol K): 28.777
Atomization energy at 0 K (kcal/mol): -1618.756101886
Atomization energy at 298.15 K (kcal/mol): -1629.439442611
Atomization enthalpy at 298.15 K (kcal/mol): -1638.922358619
Atomization free energy at 298.15 K (kcal/mol): -1501.915181104