Molecule SMILES: CCC(C)C1COC1=N
Rotational constants A, B, C (GHz): 2.95429, 1.0083, 0.80342
Dipole moment mu (Debye): 2.4855
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1481.0606
Zero-point vibrational energy (Hartree): 0.193696
Internal energy at 0 K (Hartree): -404.358653
Internal energy at 298.15 K (Hartree): -404.348827
Enthalpy at 298.15 K (Hartree): -404.347883
Free energy at 298.15 K (Hartree): -404.393646
Heat capacity at 298.15 K (cal/mol K): 36.229
Atomization energy at 0 K (kcal/mol): -2057.7651633401
Atomization energy at 298.15 K (kcal/mol): -2071.1518128371
Atomization enthalpy at 298.15 K (kcal/mol): -2083.59970887
Atomization free energy at 298.15 K (kcal/mol): -1910.1041380231