Molecule SMILES: CC1CCOCOC=N1
Rotational constants A, B, C (GHz): 2.50864, 1.51826, 1.10054
Dipole moment mu (Debye): 1.4537
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1155.0624
Zero-point vibrational energy (Hartree): 0.172232
Internal energy at 0 K (Hartree): -440.284396
Internal energy at 298.15 K (Hartree): -440.275996
Enthalpy at 298.15 K (Hartree): -440.275051
Free energy at 298.15 K (Hartree): -440.317082
Heat capacity at 298.15 K (cal/mol K): 32.4
Atomization energy at 0 K (kcal/mol): -1874.8349946781
Atomization energy at 298.15 K (kcal/mol): -1887.3387390121
Atomization enthalpy at 298.15 K (kcal/mol): -1898.6000155261
Atomization free energy at 298.15 K (kcal/mol): -1738.8412441981