Molecule SMILES: CN=C1C=CCCCO1
Rotational constants A, B, C (GHz): 3.284, 1.20023, 0.92413
Dipole moment mu (Debye): 3.2676
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1302.7782
Zero-point vibrational energy (Hartree): 0.172032
Internal energy at 0 K (Hartree): -403.164418
Internal energy at 298.15 K (Hartree): -403.155591
Enthalpy at 298.15 K (Hartree): -403.154646
Free energy at 298.15 K (Hartree): -403.198434
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -1936.223572639
Atomization energy at 298.15 K (kcal/mol): -1948.459998139
Atomization enthalpy at 298.15 K (kcal/mol): -1959.721274653
Atomization free energy at 298.15 K (kcal/mol): -1801.320432801