Molecule SMILES: C1C2CC3COCC1N23
Rotational constants A, B, C (GHz): 2.7963, 1.93025, 1.41027
Dipole moment mu (Debye): 2.0075
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 963.5216
Zero-point vibrational energy (Hartree): 0.174857
Internal energy at 0 K (Hartree): -403.09934
Internal energy at 298.15 K (Hartree): -403.092496
Enthalpy at 298.15 K (Hartree): -403.091552
Free energy at 298.15 K (Hartree): -403.130466
Heat capacity at 298.15 K (cal/mol K): 28.291
Atomization energy at 0 K (kcal/mol): -1895.3865419371
Atomization energy at 298.15 K (kcal/mol): -1908.8673177841
Atomization enthalpy at 298.15 K (kcal/mol): -1920.129221807
Atomization free energy at 298.15 K (kcal/mol): -1758.6699010891