Molecule SMILES: O=C1NC=CCC11CN1
Rotational constants A, B, C (GHz): 2.60433, 1.80402, 1.19347
Dipole moment mu (Debye): 3.2294
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1021.5455
Zero-point vibrational energy (Hartree): 0.138895
Internal energy at 0 K (Hartree): -418.034204
Internal energy at 298.15 K (Hartree): -418.026713
Enthalpy at 298.15 K (Hartree): -418.025769
Free energy at 298.15 K (Hartree): -418.066176
Heat capacity at 298.15 K (cal/mol K): 29.336
Atomization energy at 0 K (kcal/mol): -1706.251564283
Atomization energy at 298.15 K (kcal/mol): -1716.660056066
Atomization enthalpy at 298.15 K (kcal/mol): -1726.142972074
Atomization free energy at 298.15 K (kcal/mol): -1589.814131788