Molecule SMILES: CN1C2C3OC3CC12C
Rotational constants A, B, C (GHz): 2.51205, 1.74176, 1.39244
Dipole moment mu (Debye): 1.7917
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1025.8995
Zero-point vibrational energy (Hartree): 0.170566
Internal energy at 0 K (Hartree): -403.103817
Internal energy at 298.15 K (Hartree): -403.095503
Enthalpy at 298.15 K (Hartree): -403.094559
Free energy at 298.15 K (Hartree): -403.136142
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1898.19589973
Atomization energy at 298.15 K (kcal/mol): -1910.754237347
Atomization enthalpy at 298.15 K (kcal/mol): -1922.01614137
Atomization free energy at 298.15 K (kcal/mol): -1762.231642173