Molecule SMILES: CCC1CNC1=O
Rotational constants A, B, C (GHz): 4.1174, 2.27584, 1.57966
Dipole moment mu (Debye): 3.4796
Isotropic polarizability alpha (Bohr^3): 61.38
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 794.2417
Zero-point vibrational energy (Hartree): 0.137127
Internal energy at 0 K (Hartree): -325.805865
Internal energy at 298.15 K (Hartree): -325.798451
Enthalpy at 298.15 K (Hartree): -325.797507
Free energy at 298.15 K (Hartree): -325.837512
Heat capacity at 298.15 K (cal/mol K): 26.418
Atomization energy at 0 K (kcal/mol): -1519.267059972
Atomization energy at 298.15 K (kcal/mol): -1528.834689695
Atomization enthalpy at 298.15 K (kcal/mol): -1537.725864716
Atomization free energy at 298.15 K (kcal/mol): -1414.5025498951