Molecule SMILES: CC1NC11COC11CC1
Rotational constants A, B, C (GHz): 2.89994, 1.28703, 1.11633
Dipole moment mu (Debye): 1.8398
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1191.8697
Zero-point vibrational energy (Hartree): 0.169843
Internal energy at 0 K (Hartree): -403.08654
Internal energy at 298.15 K (Hartree): -403.077777
Enthalpy at 298.15 K (Hartree): -403.076833
Free energy at 298.15 K (Hartree): -403.119941
Heat capacity at 298.15 K (cal/mol K): 33.572
Atomization energy at 0 K (kcal/mol): -1887.354426737
Atomization energy at 298.15 K (kcal/mol): -1899.6310128131
Atomization enthalpy at 298.15 K (kcal/mol): -1910.892916836
Atomization free energy at 298.15 K (kcal/mol): -1752.065368864