Molecule SMILES: CCC1(C)NC=CC1=O
Rotational constants A, B, C (GHz): 2.34136, 1.47957, 1.21319
Dipole moment mu (Debye): 4.5429
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1140.0328
Zero-point vibrational energy (Hartree): 0.170456
Internal energy at 0 K (Hartree): -403.19553
Internal energy at 298.15 K (Hartree): -403.186217
Enthalpy at 298.15 K (Hartree): -403.185273
Free energy at 298.15 K (Hartree): -403.229259
Heat capacity at 298.15 K (cal/mol K): 35.179
Atomization energy at 0 K (kcal/mol): -1955.7466326471
Atomization energy at 298.15 K (kcal/mol): -1967.6780887731
Atomization enthalpy at 298.15 K (kcal/mol): -1978.939992796
Atomization free energy at 298.15 K (kcal/mol): -1820.663397726