Molecule SMILES: CC1=CCOCOC1=N
Rotational constants A, B, C (GHz): 2.53778, 1.60447, 1.0423
Dipole moment mu (Debye): 2.8549
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1141.9001
Zero-point vibrational energy (Hartree): 0.148753
Internal energy at 0 K (Hartree): -439.096453
Internal energy at 298.15 K (Hartree): -439.088177
Enthalpy at 298.15 K (Hartree): -439.087233
Free energy at 298.15 K (Hartree): -439.129622
Heat capacity at 298.15 K (cal/mol K): 31.046
Atomization energy at 0 K (kcal/mol): -1757.2416906051
Atomization energy at 298.15 K (kcal/mol): -1768.046140567
Atomization enthalpy at 298.15 K (kcal/mol): -1778.1220525801
Atomization free energy at 298.15 K (kcal/mol): -1634.921988744