Molecule SMILES: CCCn1cnc(n1)O
Rotational constants A, B, C (GHz): 4.7127, 0.83674, 0.74794
Dipole moment mu (Debye): 3.0397
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1529.0763
Zero-point vibrational energy (Hartree): 0.149157
Internal energy at 0 K (Hartree): -435.303616
Internal energy at 298.15 K (Hartree): -435.294878
Enthalpy at 298.15 K (Hartree): -435.293934
Free energy at 298.15 K (Hartree): -435.337947
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1726.363227733
Atomization energy at 298.15 K (kcal/mol): -1736.877141028
Atomization enthalpy at 298.15 K (kcal/mol): -1746.953053041
Atomization free energy at 298.15 K (kcal/mol): -1604.412501164