Molecule SMILES: COCCc1ncon1
Rotational constants A, B, C (GHz): 6.00817, 0.6973, 0.6621
Dipole moment mu (Debye): 1.8467
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1667.0751
Zero-point vibrational energy (Hartree): 0.135883
Internal energy at 0 K (Hartree): -455.134939
Internal energy at 298.15 K (Hartree): -455.126208
Enthalpy at 298.15 K (Hartree): -455.125264
Free energy at 298.15 K (Hartree): -455.169997
Heat capacity at 298.15 K (cal/mol K): 29.879
Atomization energy at 0 K (kcal/mol): -1632.787830635
Atomization energy at 298.15 K (kcal/mol): -1642.4175837491
Atomization enthalpy at 298.15 K (kcal/mol): -1651.9004997571
Atomization free energy at 298.15 K (kcal/mol): -1518.030867242