Molecule SMILES: C1C2NC2C11CC2OC12
Rotational constants A, B, C (GHz): 4.22305, 1.31151, 1.2046
Dipole moment mu (Debye): 2.6384
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1051.7212
Zero-point vibrational energy (Hartree): 0.148456
Internal energy at 0 K (Hartree): -401.852463
Internal energy at 298.15 K (Hartree): -401.845365
Enthalpy at 298.15 K (Hartree): -401.84442
Free energy at 298.15 K (Hartree): -401.883954
Heat capacity at 298.15 K (cal/mol K): 28.697
Atomization energy at 0 K (kcal/mol): -1740.811622458
Atomization energy at 298.15 K (kcal/mol): -1752.3559055311
Atomization enthalpy at 298.15 K (kcal/mol): -1762.431190035
Atomization free energy at 298.15 K (kcal/mol): -1617.6949841671