Molecule SMILES: OCC1C2NC2C11CC1
Rotational constants A, B, C (GHz): 2.47519, 1.41082, 1.07074
Dipole moment mu (Debye): 2.5351
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1183.6762
Zero-point vibrational energy (Hartree): 0.171146
Internal energy at 0 K (Hartree): -403.074501
Internal energy at 298.15 K (Hartree): -403.065893
Enthalpy at 298.15 K (Hartree): -403.064949
Free energy at 298.15 K (Hartree): -403.107845
Heat capacity at 298.15 K (cal/mol K): 33.253
Atomization energy at 0 K (kcal/mol): -1879.799845886
Atomization energy at 298.15 K (kcal/mol): -1892.1736958571
Atomization enthalpy at 298.15 K (kcal/mol): -1903.43559988
Atomization free energy at 298.15 K (kcal/mol): -1744.4750200001