Molecule SMILES: CC1CCOC=N1
Rotational constants A, B, C (GHz): 4.99951, 2.42517, 1.76435
Dipole moment mu (Debye): 2.0936
Isotropic polarizability alpha (Bohr^3): 61.38
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 727.8349
Zero-point vibrational energy (Hartree): 0.138785
Internal energy at 0 K (Hartree): -325.797425
Internal energy at 298.15 K (Hartree): -325.790917
Enthalpy at 298.15 K (Hartree): -325.789972
Free energy at 298.15 K (Hartree): -325.827699
Heat capacity at 298.15 K (cal/mol K): 24.452
Atomization energy at 0 K (kcal/mol): -1513.970884012
Atomization energy at 298.15 K (kcal/mol): -1524.107036889
Atomization enthalpy at 298.15 K (kcal/mol): -1532.997584401
Atomization free energy at 298.15 K (kcal/mol): -1408.344804078