Molecule SMILES: COCC1C2C3CN1C23
Rotational constants A, B, C (GHz): 4.49883, 0.96258, 0.92519
Dipole moment mu (Debye): 1.6752
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1348.2005
Zero-point vibrational energy (Hartree): 0.171384
Internal energy at 0 K (Hartree): -403.04971
Internal energy at 298.15 K (Hartree): -403.041486
Enthalpy at 298.15 K (Hartree): -403.040542
Free energy at 298.15 K (Hartree): -403.08321
Heat capacity at 298.15 K (cal/mol K): 31.064
Atomization energy at 0 K (kcal/mol): -1864.2432702671
Atomization energy at 298.15 K (kcal/mol): -1876.8580836941
Atomization enthalpy at 298.15 K (kcal/mol): -1888.119987717
Atomization free energy at 298.15 K (kcal/mol): -1729.0163357851