Molecule SMILES: CCC1NC(C)C1=O
Rotational constants A, B, C (GHz): 3.35411, 1.39398, 1.11642
Dipole moment mu (Debye): 2.5105
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1135.6709
Zero-point vibrational energy (Hartree): 0.164101
Internal energy at 0 K (Hartree): -365.068298
Internal energy at 298.15 K (Hartree): -365.059357
Enthalpy at 298.15 K (Hartree): -365.058413
Free energy at 298.15 K (Hartree): -365.102182
Heat capacity at 298.15 K (cal/mol K): 32.161
Atomization energy at 0 K (kcal/mol): -1779.7554585071
Atomization energy at 298.15 K (kcal/mol): -1791.031167728
Atomization enthalpy at 298.15 K (kcal/mol): -1801.700703255
Atomization free energy at 298.15 K (kcal/mol): -1653.8966058861