Molecule SMILES: CCCCC(O)C1CN1
Rotational constants A, B, C (GHz): 4.31326, 0.5966, 0.55248
Dipole moment mu (Debye): 1.7192
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 2088.083
Zero-point vibrational energy (Hartree): 0.216158
Internal energy at 0 K (Hartree): -405.525711
Internal energy at 298.15 K (Hartree): -405.514745
Enthalpy at 298.15 K (Hartree): -405.513801
Free energy at 298.15 K (Hartree): -405.562888
Heat capacity at 298.15 K (cal/mol K): 39.335
Atomization energy at 0 K (kcal/mol): -2162.2529419481
Atomization energy at 298.15 K (kcal/mol): -2176.7013366731
Atomization enthalpy at 298.15 K (kcal/mol): -2190.335224716
Atomization free energy at 298.15 K (kcal/mol): -2002.591434515