Molecule SMILES: CN=C1NCC11CO1
Rotational constants A, B, C (GHz): 3.87528, 1.60913, 1.25201
Dipole moment mu (Debye): 3.5752
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 982.4577
Zero-point vibrational energy (Hartree): 0.129778
Internal energy at 0 K (Hartree): -379.877846
Internal energy at 298.15 K (Hartree): -379.869888
Enthalpy at 298.15 K (Hartree): -379.868944
Free energy at 298.15 K (Hartree): -379.910401
Heat capacity at 298.15 K (cal/mol K): 28.532
Atomization energy at 0 K (kcal/mol): -1511.983563009
Atomization energy at 298.15 K (kcal/mol): -1521.209827836
Atomization enthalpy at 298.15 K (kcal/mol): -1530.100375348
Atomization free energy at 298.15 K (kcal/mol): -1405.039086666