Molecule SMILES: CCC1COC(=O)N1
Rotational constants A, B, C (GHz): 3.77517, 1.50509, 1.21432
Dipole moment mu (Debye): 5.1054
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1015.7408
Zero-point vibrational energy (Hartree): 0.143574
Internal energy at 0 K (Hartree): -401.058747
Internal energy at 298.15 K (Hartree): -401.050956
Enthalpy at 298.15 K (Hartree): -401.050012
Free energy at 298.15 K (Hartree): -401.091302
Heat capacity at 298.15 K (cal/mol K): 28.386
Atomization energy at 0 K (kcal/mol): -1637.4288871991
Atomization energy at 298.15 K (kcal/mol): -1647.648498773
Atomization enthalpy at 298.15 K (kcal/mol): -1657.13204229
Atomization free energy at 298.15 K (kcal/mol): -1523.851013217