Molecule SMILES: CCCCc1cocn1
Rotational constants A, B, C (GHz): 5.39996, 0.66024, 0.62957
Dipole moment mu (Debye): 1.1987
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1817.3625
Zero-point vibrational energy (Hartree): 0.17169
Internal energy at 0 K (Hartree): -403.192067
Internal energy at 298.15 K (Hartree): -403.182992
Enthalpy at 298.15 K (Hartree): -403.182048
Free energy at 298.15 K (Hartree): -403.227173
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -1953.5735689801
Atomization energy at 298.15 K (kcal/mol): -1965.6543722481
Atomization enthalpy at 298.15 K (kcal/mol): -1976.916276271
Atomization free energy at 298.15 K (kcal/mol): -1819.3544139521