Molecule SMILES: O=CCCC1C2CN1C2
Rotational constants A, B, C (GHz): 5.57976, 0.70526, 0.69957
Dipole moment mu (Debye): 3.5305
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1636.332
Zero-point vibrational energy (Hartree): 0.171094
Internal energy at 0 K (Hartree): -403.07212
Internal energy at 298.15 K (Hartree): -403.063601
Enthalpy at 298.15 K (Hartree): -403.062656
Free energy at 298.15 K (Hartree): -403.106771
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1878.3057469571
Atomization energy at 298.15 K (kcal/mol): -1890.7354452291
Atomization enthalpy at 298.15 K (kcal/mol): -1901.996721743
Atomization free energy at 298.15 K (kcal/mol): -1743.8010753341