Molecule SMILES: CCC1(N)COC1=O
Rotational constants A, B, C (GHz): 2.79468, 1.83621, 1.5386
Dipole moment mu (Debye): 2.8779
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 914.2378
Zero-point vibrational energy (Hartree): 0.142064
Internal energy at 0 K (Hartree): -401.021617
Internal energy at 298.15 K (Hartree): -401.013236
Enthalpy at 298.15 K (Hartree): -401.012292
Free energy at 298.15 K (Hartree): -401.054369
Heat capacity at 298.15 K (cal/mol K): 30.417
Atomization energy at 0 K (kcal/mol): -1614.129478029
Atomization energy at 298.15 K (kcal/mol): -1623.978859293
Atomization enthalpy at 298.15 K (kcal/mol): -1633.46240281
Atomization free energy at 298.15 K (kcal/mol): -1500.67522332