Molecule SMILES: O=CNCC1C2CC1C2
Rotational constants A, B, C (GHz): 4.79185, 0.78428, 0.77501
Dipole moment mu (Debye): 3.74
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1528.1403
Zero-point vibrational energy (Hartree): 0.172613
Internal energy at 0 K (Hartree): -403.119283
Internal energy at 298.15 K (Hartree): -403.110898
Enthalpy at 298.15 K (Hartree): -403.109954
Free energy at 298.15 K (Hartree): -403.153948
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1907.900953924
Atomization energy at 298.15 K (kcal/mol): -1920.414738402
Atomization enthalpy at 298.15 K (kcal/mol): -1931.676642425
Atomization free energy at 298.15 K (kcal/mol): -1773.4050674271