Molecule SMILES: CN(C1CC1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.27592, 1.07716, 0.87124
Dipole moment mu (Debye): 2.7843
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1323.7136
Zero-point vibrational energy (Hartree): 0.145936
Internal energy at 0 K (Hartree): -439.090378
Internal energy at 298.15 K (Hartree): -439.080866
Enthalpy at 298.15 K (Hartree): -439.079922
Free energy at 298.15 K (Hartree): -439.126333
Heat capacity at 298.15 K (cal/mol K): 33.363
Atomization energy at 0 K (kcal/mol): -1753.42957343
Atomization energy at 298.15 K (kcal/mol): -1763.4584222681
Atomization enthalpy at 298.15 K (kcal/mol): -1773.534334281
Atomization free energy at 298.15 K (kcal/mol): -1632.858111643