Molecule SMILES: COCC12NC1CC=C2
Rotational constants A, B, C (GHz): 3.51113, 1.11724, 1.04219
Dipole moment mu (Debye): 2.4042
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1244.8985
Zero-point vibrational energy (Hartree): 0.171593
Internal energy at 0 K (Hartree): -403.114821
Internal energy at 298.15 K (Hartree): -403.106176
Enthalpy at 298.15 K (Hartree): -403.105232
Free energy at 298.15 K (Hartree): -403.148564
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -1905.101008766
Atomization energy at 298.15 K (kcal/mol): -1917.4516409041
Atomization enthalpy at 298.15 K (kcal/mol): -1928.713544927
Atomization free energy at 298.15 K (kcal/mol): -1770.026558971