Molecule SMILES: CN(C=O)C1=CCCC1
Rotational constants A, B, C (GHz): 3.74834, 1.01364, 0.81693
Dipole moment mu (Debye): 3.1046
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1405.3217
Zero-point vibrational energy (Hartree): 0.172314
Internal energy at 0 K (Hartree): -403.194956
Internal energy at 298.15 K (Hartree): -403.186056
Enthalpy at 298.15 K (Hartree): -403.185112
Free energy at 298.15 K (Hartree): -403.228855
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1955.386442481
Atomization energy at 298.15 K (kcal/mol): -1967.577059824
Atomization enthalpy at 298.15 K (kcal/mol): -1978.838963847
Atomization free energy at 298.15 K (kcal/mol): -1820.40988409