Molecule SMILES: C1OC1C1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.33832, 1.15633, 1.08478
Dipole moment mu (Debye): 2.0337
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1144.1666
Zero-point vibrational energy (Hartree): 0.149265
Internal energy at 0 K (Hartree): -401.858033
Internal energy at 298.15 K (Hartree): -401.850933
Enthalpy at 298.15 K (Hartree): -401.849989
Free energy at 298.15 K (Hartree): -401.890188
Heat capacity at 298.15 K (cal/mol K): 27.734
Atomization energy at 0 K (kcal/mol): -1744.306847588
Atomization energy at 298.15 K (kcal/mol): -1755.849875643
Atomization enthalpy at 298.15 K (kcal/mol): -1765.925787656
Atomization free energy at 298.15 K (kcal/mol): -1621.6068752731