Molecule SMILES: O=C1CCC2NC2C=C1
Rotational constants A, B, C (GHz): 2.93847, 1.47981, 1.10948
Dipole moment mu (Debye): 4.666
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1094.8113
Zero-point vibrational energy (Hartree): 0.150424
Internal energy at 0 K (Hartree): -401.952571
Internal energy at 298.15 K (Hartree): -401.945066
Enthalpy at 298.15 K (Hartree): -401.944122
Free energy at 298.15 K (Hartree): -401.984847
Heat capacity at 298.15 K (cal/mol K): 29.43
Atomization energy at 0 K (kcal/mol): -1803.63029343
Atomization energy at 298.15 K (kcal/mol): -1814.91918034
Atomization enthalpy at 298.15 K (kcal/mol): -1824.995092353
Atomization free energy at 298.15 K (kcal/mol): -1681.006249704