Molecule SMILES: CCC1=CCOC(=N)C1
Rotational constants A, B, C (GHz): 2.60564, 1.22838, 0.92984
Dipole moment mu (Debye): 3.217
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1316.7821
Zero-point vibrational energy (Hartree): 0.171512
Internal energy at 0 K (Hartree): -403.175561
Internal energy at 298.15 K (Hartree): -403.166528
Enthalpy at 298.15 K (Hartree): -403.165583
Free energy at 298.15 K (Hartree): -403.210083
Heat capacity at 298.15 K (cal/mol K): 33.349
Atomization energy at 0 K (kcal/mol): -1943.2159054261
Atomization energy at 298.15 K (kcal/mol): -1955.3230640721
Atomization enthalpy at 298.15 K (kcal/mol): -1966.584340586
Atomization free energy at 298.15 K (kcal/mol): -1808.6302851421