Molecule SMILES: CC1CN(C)CCC1=O
Rotational constants A, B, C (GHz): 2.62976, 1.31719, 0.94079
Dipole moment mu (Debye): 2.7413
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1302.3952
Zero-point vibrational energy (Hartree): 0.194624
Internal energy at 0 K (Hartree): -404.377868
Internal energy at 298.15 K (Hartree): -404.368598
Enthalpy at 298.15 K (Hartree): -404.367654
Free energy at 298.15 K (Hartree): -404.411672
Heat capacity at 298.15 K (cal/mol K): 35.177
Atomization energy at 0 K (kcal/mol): -2069.822748775
Atomization energy at 298.15 K (kcal/mol): -2083.5582932761
Atomization enthalpy at 298.15 K (kcal/mol): -2096.006189309
Atomization free energy at 298.15 K (kcal/mol): -1921.415615257