Molecule SMILES: CC1CC(=O)NC1C=O
Rotational constants A, B, C (GHz): 2.49358, 1.37867, 1.04943
Dipole moment mu (Debye): 4.4377
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1163.3271
Zero-point vibrational energy (Hartree): 0.147324
Internal energy at 0 K (Hartree): -439.144705
Internal energy at 298.15 K (Hartree): -439.135961
Enthalpy at 298.15 K (Hartree): -439.135017
Free energy at 298.15 K (Hartree): -439.178502
Heat capacity at 298.15 K (cal/mol K): 32.132
Atomization energy at 0 K (kcal/mol): -1787.520254873
Atomization energy at 298.15 K (kcal/mol): -1798.031030623
Atomization enthalpy at 298.15 K (kcal/mol): -1808.1069426361
Atomization free energy at 298.15 K (kcal/mol): -1665.594628664