Molecule SMILES: CC12C3C(O)C=C1CN23
Rotational constants A, B, C (GHz): 2.69738, 1.71305, 1.36066
Dipole moment mu (Debye): 1.3613
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 997.909
Zero-point vibrational energy (Hartree): 0.147081
Internal energy at 0 K (Hartree): -401.825852
Internal energy at 298.15 K (Hartree): -401.817915
Enthalpy at 298.15 K (Hartree): -401.81697
Free energy at 298.15 K (Hartree): -401.857839
Heat capacity at 298.15 K (cal/mol K): 31.328
Atomization energy at 0 K (kcal/mol): -1724.1129804591
Atomization energy at 298.15 K (kcal/mol): -1735.1307834811
Atomization enthalpy at 298.15 K (kcal/mol): -1745.206067985
Atomization free energy at 298.15 K (kcal/mol): -1601.307586632