Molecule SMILES: C1NC11C2OC3CC2C13
Rotational constants A, B, C (GHz): 4.02896, 1.52277, 1.40828
Dipole moment mu (Debye): 2.1954
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 961.3831
Zero-point vibrational energy (Hartree): 0.150232
Internal energy at 0 K (Hartree): -401.865135
Internal energy at 298.15 K (Hartree): -401.858702
Enthalpy at 298.15 K (Hartree): -401.857758
Free energy at 298.15 K (Hartree): -401.895698
Heat capacity at 298.15 K (cal/mol K): 27.2
Atomization energy at 0 K (kcal/mol): -1748.763416506
Atomization energy at 298.15 K (kcal/mol): -1760.724993064
Atomization enthalpy at 298.15 K (kcal/mol): -1770.800905077
Atomization free energy at 298.15 K (kcal/mol): -1625.064449863