Molecule SMILES: CCC1CN1C(=O)C=O
Rotational constants A, B, C (GHz): 2.94607, 1.15241, 0.90236
Dipole moment mu (Debye): 2.4434
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1301.525
Zero-point vibrational energy (Hartree): 0.145405
Internal energy at 0 K (Hartree): -439.090775
Internal energy at 298.15 K (Hartree): -439.081277
Enthalpy at 298.15 K (Hartree): -439.080333
Free energy at 298.15 K (Hartree): -439.125704
Heat capacity at 298.15 K (cal/mol K): 33.367
Atomization energy at 0 K (kcal/mol): -1753.6786945031
Atomization energy at 298.15 K (kcal/mol): -1763.7163284671
Atomization enthalpy at 298.15 K (kcal/mol): -1773.79224048
Atomization free energy at 298.15 K (kcal/mol): -1632.463408482