Molecule SMILES: OCC12C3CC1C1C3N21
Rotational constants A, B, C (GHz): 3.17839, 1.62171, 1.44123
Dipole moment mu (Debye): 2.245
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 960.0004
Zero-point vibrational energy (Hartree): 0.149445
Internal energy at 0 K (Hartree): -401.860003
Internal energy at 298.15 K (Hartree): -401.853012
Enthalpy at 298.15 K (Hartree): -401.852068
Free energy at 298.15 K (Hartree): -401.891464
Heat capacity at 298.15 K (cal/mol K): 28.267
Atomization energy at 0 K (kcal/mol): -1745.5430403181
Atomization energy at 298.15 K (kcal/mol): -1757.1544668541
Atomization enthalpy at 298.15 K (kcal/mol): -1767.230378867
Atomization free energy at 298.15 K (kcal/mol): -1622.407576757