Molecule SMILES: CC1(NCC1=O)C1CN1
Rotational constants A, B, C (GHz): 2.43197, 1.37574, 1.29266
Dipole moment mu (Debye): 2.7518
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1106.8652
Zero-point vibrational energy (Hartree): 0.158593
Internal energy at 0 K (Hartree): -419.168267
Internal energy at 298.15 K (Hartree): -419.159376
Enthalpy at 298.15 K (Hartree): -419.158432
Free energy at 298.15 K (Hartree): -419.201815
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1790.0346834361
Atomization energy at 298.15 K (kcal/mol): -1801.3417681071
Atomization enthalpy at 298.15 K (kcal/mol): -1812.010676125
Atomization free energy at 298.15 K (kcal/mol): -1661.215243353