Molecule SMILES: N=C1CC=CCCCO1
Rotational constants A, B, C (GHz): 2.51063, 1.5235, 1.05769
Dipole moment mu (Debye): 3.2907
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1166.9758
Zero-point vibrational energy (Hartree): 0.173361
Internal energy at 0 K (Hartree): -403.160831
Internal energy at 298.15 K (Hartree): -403.152684
Enthalpy at 298.15 K (Hartree): -403.151739
Free energy at 298.15 K (Hartree): -403.1935
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1933.972697856
Atomization energy at 298.15 K (kcal/mol): -1946.6358294761
Atomization enthalpy at 298.15 K (kcal/mol): -1957.89710599
Atomization free energy at 298.15 K (kcal/mol): -1798.224303395