Molecule SMILES: CC(C)C1CNC1=O
Rotational constants A, B, C (GHz): 3.14685, 1.66351, 1.15705
Dipole moment mu (Debye): 3.4605
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1054.8408
Zero-point vibrational energy (Hartree): 0.164996
Internal energy at 0 K (Hartree): -365.095793
Internal energy at 298.15 K (Hartree): -365.087037
Enthalpy at 298.15 K (Hartree): -365.086093
Free energy at 298.15 K (Hartree): -365.129074
Heat capacity at 298.15 K (cal/mol K): 31.96
Atomization energy at 0 K (kcal/mol): -1797.0088184621
Atomization energy at 298.15 K (kcal/mol): -1808.4006168481
Atomization enthalpy at 298.15 K (kcal/mol): -1819.070152375
Atomization free energy at 298.15 K (kcal/mol): -1670.7715779141