Molecule SMILES: CC1C2C3C2N1C3CO
Rotational constants A, B, C (GHz): 2.87778, 1.41249, 1.14502
Dipole moment mu (Debye): 3.0608
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1133.8082
Zero-point vibrational energy (Hartree): 0.171825
Internal energy at 0 K (Hartree): -403.068756
Internal energy at 298.15 K (Hartree): -403.060701
Enthalpy at 298.15 K (Hartree): -403.059757
Free energy at 298.15 K (Hartree): -403.101218
Heat capacity at 298.15 K (cal/mol K): 31.903
Atomization energy at 0 K (kcal/mol): -1876.194806681
Atomization energy at 298.15 K (kcal/mol): -1888.9156691291
Atomization enthalpy at 298.15 K (kcal/mol): -1900.177573152
Atomization free energy at 298.15 K (kcal/mol): -1740.3165178571