Molecule SMILES: c1coc2c1NCCC2
Rotational constants A, B, C (GHz): 3.38776, 1.55823, 1.1112
Dipole moment mu (Debye): 1.4884
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1072.9391
Zero-point vibrational energy (Hartree): 0.15178
Internal energy at 0 K (Hartree): -401.985105
Internal energy at 298.15 K (Hartree): -401.978083
Enthalpy at 298.15 K (Hartree): -401.977139
Free energy at 298.15 K (Hartree): -402.016393
Heat capacity at 298.15 K (cal/mol K): 28.499
Atomization energy at 0 K (kcal/mol): -1824.045671236
Atomization energy at 298.15 K (kcal/mol): -1835.6376449931
Atomization enthalpy at 298.15 K (kcal/mol): -1845.713557006
Atomization free energy at 298.15 K (kcal/mol): -1700.801648618