Molecule SMILES: C1C2OC=NC3CCC123
Rotational constants A, B, C (GHz): 2.63662, 1.98931, 1.35592
Dipole moment mu (Debye): 1.9535
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 962.2158
Zero-point vibrational energy (Hartree): 0.150204
Internal energy at 0 K (Hartree): -401.933569
Internal energy at 298.15 K (Hartree): -401.926616
Enthalpy at 298.15 K (Hartree): -401.925672
Free energy at 298.15 K (Hartree): -401.9648
Heat capacity at 298.15 K (cal/mol K): 28.165
Atomization energy at 0 K (kcal/mol): -1791.706367412
Atomization energy at 298.15 K (kcal/mol): -1803.34163929
Atomization enthalpy at 298.15 K (kcal/mol): -1813.417551303
Atomization free energy at 298.15 K (kcal/mol): -1668.426576781