Molecule SMILES: CC1COC2CN1C2
Rotational constants A, B, C (GHz): 3.43289, 2.15595, 1.72575
Dipole moment mu (Debye): 0.3174
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 835.0804
Zero-point vibrational energy (Hartree): 0.167844
Internal energy at 0 K (Hartree): -365.023072
Internal energy at 298.15 K (Hartree): -365.016238
Enthalpy at 298.15 K (Hartree): -365.015294
Free energy at 298.15 K (Hartree): -365.053622
Heat capacity at 298.15 K (cal/mol K): 27.768
Atomization energy at 0 K (kcal/mol): -1751.3757364731
Atomization energy at 298.15 K (kcal/mol): -1763.973607157
Atomization enthalpy at 298.15 K (kcal/mol): -1774.643142684
Atomization free energy at 298.15 K (kcal/mol): -1623.424768846