Molecule SMILES: CCC12NC1C(C)C2=O
Rotational constants A, B, C (GHz): 2.92808, 1.26655, 1.02067
Dipole moment mu (Debye): 3.472
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1251.013
Zero-point vibrational energy (Hartree): 0.169581
Internal energy at 0 K (Hartree): -403.131661
Internal energy at 298.15 K (Hartree): -403.122247
Enthalpy at 298.15 K (Hartree): -403.121303
Free energy at 298.15 K (Hartree): -403.165989
Heat capacity at 298.15 K (cal/mol K): 34.688
Atomization energy at 0 K (kcal/mol): -1915.668260326
Atomization energy at 298.15 K (kcal/mol): -1927.5363380431
Atomization enthalpy at 298.15 K (kcal/mol): -1938.798242066
Atomization free energy at 298.15 K (kcal/mol): -1780.9609032961