Molecule SMILES: O=CC1C2C=CCCN12
Rotational constants A, B, C (GHz): 3.05051, 1.24152, 1.16703
Dipole moment mu (Debye): 3.3966
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1127.9516
Zero-point vibrational energy (Hartree): 0.148669
Internal energy at 0 K (Hartree): -401.932108
Internal energy at 298.15 K (Hartree): -401.9243
Enthalpy at 298.15 K (Hartree): -401.923356
Free energy at 298.15 K (Hartree): -401.964763
Heat capacity at 298.15 K (cal/mol K): 29.863
Atomization energy at 0 K (kcal/mol): -1790.7895767631
Atomization energy at 298.15 K (kcal/mol): -1801.8883284461
Atomization enthalpy at 298.15 K (kcal/mol): -1811.964240459
Atomization free energy at 298.15 K (kcal/mol): -1668.403358948