Molecule SMILES: O=C1C=CNCC11CN1
Rotational constants A, B, C (GHz): 2.60985, 1.78777, 1.19135
Dipole moment mu (Debye): 4.9346
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1021.9107
Zero-point vibrational energy (Hartree): 0.139142
Internal energy at 0 K (Hartree): -418.020456
Internal energy at 298.15 K (Hartree): -418.01296
Enthalpy at 298.15 K (Hartree): -418.012016
Free energy at 298.15 K (Hartree): -418.052281
Heat capacity at 298.15 K (cal/mol K): 29.3
Atomization energy at 0 K (kcal/mol): -1697.6245705511
Atomization energy at 298.15 K (kcal/mol): -1708.029924789
Atomization enthalpy at 298.15 K (kcal/mol): -1717.512840797
Atomization free energy at 298.15 K (kcal/mol): -1581.094894233