Molecule SMILES: O=C1CN2CC2C=C1
Rotational constants A, B, C (GHz): 3.94663, 2.03844, 1.54439
Dipole moment mu (Debye): 3.1815
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 810.7765
Zero-point vibrational energy (Hartree): 0.120624
Internal energy at 0 K (Hartree): -362.661913
Internal energy at 298.15 K (Hartree): -362.655521
Enthalpy at 298.15 K (Hartree): -362.654577
Free energy at 298.15 K (Hartree): -362.692479
Heat capacity at 298.15 K (cal/mol K): 24.87
Atomization energy at 0 K (kcal/mol): -1525.43045337
Atomization energy at 298.15 K (kcal/mol): -1534.751472056
Atomization enthalpy at 298.15 K (kcal/mol): -1543.049023563
Atomization free energy at 298.15 K (kcal/mol): -1424.231449431