Molecule SMILES: c1cn[nH]c1OC2CC2
Rotational constants A, B, C (GHz): 3.90788, 1.13631, 1.08552
Dipole moment mu (Debye): 2.5761
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1159.8242
Zero-point vibrational energy (Hartree): 0.137524
Internal energy at 0 K (Hartree): -417.992596
Internal energy at 298.15 K (Hartree): -417.984793
Enthalpy at 298.15 K (Hartree): -417.983848
Free energy at 298.15 K (Hartree): -418.026142
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1680.1421698111
Atomization energy at 298.15 K (kcal/mol): -1690.3548787861
Atomization enthalpy at 298.15 K (kcal/mol): -1699.837167285
Atomization free energy at 298.15 K (kcal/mol): -1564.692436482