Molecule SMILES: O=CC1CC2C=CCN12
Rotational constants A, B, C (GHz): 2.89694, 1.44737, 1.21782
Dipole moment mu (Debye): 2.9745
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1061.8289
Zero-point vibrational energy (Hartree): 0.148681
Internal energy at 0 K (Hartree): -401.932881
Internal energy at 298.15 K (Hartree): -401.925308
Enthalpy at 298.15 K (Hartree): -401.924364
Free energy at 298.15 K (Hartree): -401.96541
Heat capacity at 298.15 K (cal/mol K): 29.047
Atomization energy at 0 K (kcal/mol): -1791.2746412201
Atomization energy at 298.15 K (kcal/mol): -1802.520857518
Atomization enthalpy at 298.15 K (kcal/mol): -1812.596769531
Atomization free energy at 298.15 K (kcal/mol): -1668.8093572711