Molecule SMILES: N=C1CCCC2CC2O1
Rotational constants A, B, C (GHz): 2.48171, 1.66693, 1.11889
Dipole moment mu (Debye): 2.4182
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1118.7168
Zero-point vibrational energy (Hartree): 0.173227
Internal energy at 0 K (Hartree): -403.149424
Internal energy at 298.15 K (Hartree): -403.141546
Enthalpy at 298.15 K (Hartree): -403.140602
Free energy at 298.15 K (Hartree): -403.181818
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1926.814702693
Atomization energy at 298.15 K (kcal/mol): -1939.6466342341
Atomization enthalpy at 298.15 K (kcal/mol): -1950.908538257
Atomization free energy at 298.15 K (kcal/mol): -1790.8937432571