Molecule SMILES: CN(C)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.39831, 2.02946, 1.58542
Dipole moment mu (Debye): 2.325
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 935.3129
Zero-point vibrational energy (Hartree): 0.163422
Internal energy at 0 K (Hartree): -365.046096
Internal energy at 298.15 K (Hartree): -365.037233
Enthalpy at 298.15 K (Hartree): -365.036289
Free energy at 298.15 K (Hartree): -365.078906
Heat capacity at 298.15 K (cal/mol K): 32.712
Atomization energy at 0 K (kcal/mol): -1765.823503689
Atomization energy at 298.15 K (kcal/mol): -1777.1481586121
Atomization enthalpy at 298.15 K (kcal/mol): -1787.817694139
Atomization free energy at 298.15 K (kcal/mol): -1639.290706402