Molecule SMILES: C1NC1C1OCC11CO1
Rotational constants A, B, C (GHz): 2.84117, 1.29339, 0.98898
Dipole moment mu (Debye): 2.8104
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1205.6801
Zero-point vibrational energy (Hartree): 0.147334
Internal energy at 0 K (Hartree): -439.003135
Internal energy at 298.15 K (Hartree): -438.994903
Enthalpy at 298.15 K (Hartree): -438.993959
Free energy at 298.15 K (Hartree): -439.036841
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1698.683805743
Atomization energy at 298.15 K (kcal/mol): -1709.515866101
Atomization enthalpy at 298.15 K (kcal/mol): -1719.591778114
Atomization free energy at 298.15 K (kcal/mol): -1576.701076215