Molecule SMILES: N=C1CCCCCO1
Rotational constants A, B, C (GHz): 3.30679, 1.85043, 1.30807
Dipole moment mu (Debye): 3.3335
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 963.9435
Zero-point vibrational energy (Hartree): 0.168217
Internal energy at 0 K (Hartree): -365.080431
Internal energy at 298.15 K (Hartree): -365.072859
Enthalpy at 298.15 K (Hartree): -365.071915
Free energy at 298.15 K (Hartree): -365.112436
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1787.369025204
Atomization energy at 298.15 K (kcal/mol): -1799.503794246
Atomization enthalpy at 298.15 K (kcal/mol): -1810.173329773
Atomization free energy at 298.15 K (kcal/mol): -1660.331083172