Molecule SMILES: CC1CC2N=COCC12
Rotational constants A, B, C (GHz): 2.41835, 1.75571, 1.41197
Dipole moment mu (Debye): 2.1019
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1018.008
Zero-point vibrational energy (Hartree): 0.173388
Internal energy at 0 K (Hartree): -403.153288
Internal energy at 298.15 K (Hartree): -403.145347
Enthalpy at 298.15 K (Hartree): -403.144403
Free energy at 298.15 K (Hartree): -403.186162
Heat capacity at 298.15 K (cal/mol K): 30.752
Atomization energy at 0 K (kcal/mol): -1929.239397469
Atomization energy at 298.15 K (kcal/mol): -1942.0317959431
Atomization enthalpy at 298.15 K (kcal/mol): -1953.293699966
Atomization free energy at 298.15 K (kcal/mol): -1793.6196423531