Molecule SMILES: CC1NC11COC1
Rotational constants A, B, C (GHz): 5.48104, 1.96749, 1.76146
Dipole moment mu (Debye): 1.9956
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 763.5419
Zero-point vibrational energy (Hartree): 0.136687
Internal energy at 0 K (Hartree): -325.726182
Internal energy at 298.15 K (Hartree): -325.719199
Enthalpy at 298.15 K (Hartree): -325.718255
Free energy at 298.15 K (Hartree): -325.757142
Heat capacity at 298.15 K (cal/mol K): 25.476
Atomization energy at 0 K (kcal/mol): -1469.265260325
Atomization energy at 298.15 K (kcal/mol): -1479.103346427
Atomization enthalpy at 298.15 K (kcal/mol): -1487.994521448
Atomization free energy at 298.15 K (kcal/mol): -1364.069651565