Molecule SMILES: CCC1=CCC(=N)OC1
Rotational constants A, B, C (GHz): 4.20893, 0.96239, 0.83693
Dipole moment mu (Debye): 3.5927
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1419.5903
Zero-point vibrational energy (Hartree): 0.171459
Internal energy at 0 K (Hartree): -403.174835
Internal energy at 298.15 K (Hartree): -403.165762
Enthalpy at 298.15 K (Hartree): -403.164818
Free energy at 298.15 K (Hartree): -403.209414
Heat capacity at 298.15 K (cal/mol K): 33.381
Atomization energy at 0 K (kcal/mol): -1942.760333892
Atomization energy at 298.15 K (kcal/mol): -1954.842392178
Atomization enthalpy at 298.15 K (kcal/mol): -1966.104296201
Atomization free energy at 298.15 K (kcal/mol): -1808.2104816211