Molecule SMILES: CC1(CNCC1=O)C=O
Rotational constants A, B, C (GHz): 1.90731, 1.78201, 1.39411
Dipole moment mu (Debye): 1.4549
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1039.2442
Zero-point vibrational energy (Hartree): 0.146858
Internal energy at 0 K (Hartree): -439.11511
Internal energy at 298.15 K (Hartree): -439.106168
Enthalpy at 298.15 K (Hartree): -439.105224
Free energy at 298.15 K (Hartree): -439.148903
Heat capacity at 298.15 K (cal/mol K): 32.571
Atomization energy at 0 K (kcal/mol): -1768.9491260181
Atomization energy at 298.15 K (kcal/mol): -1779.3356549861
Atomization enthalpy at 298.15 K (kcal/mol): -1789.411566999
Atomization free energy at 298.15 K (kcal/mol): -1647.0209897731