Molecule SMILES: CC1C2N=COCC12C
Rotational constants A, B, C (GHz): 2.21988, 1.70548, 1.45171
Dipole moment mu (Debye): 2.1482
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1042.8662
Zero-point vibrational energy (Hartree): 0.171728
Internal energy at 0 K (Hartree): -403.153436
Internal energy at 298.15 K (Hartree): -403.144737
Enthalpy at 298.15 K (Hartree): -403.143793
Free energy at 298.15 K (Hartree): -403.18643
Heat capacity at 298.15 K (cal/mol K): 32.956
Atomization energy at 0 K (kcal/mol): -1929.332268801
Atomization energy at 298.15 K (kcal/mol): -1941.6490154531
Atomization enthalpy at 298.15 K (kcal/mol): -1952.910919476
Atomization free energy at 298.15 K (kcal/mol): -1793.787814765