Molecule SMILES: C1CC2N=COCCC12
Rotational constants A, B, C (GHz): 2.8792, 1.55207, 1.12546
Dipole moment mu (Debye): 2.1387
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1107.9624
Zero-point vibrational energy (Hartree): 0.174061
Internal energy at 0 K (Hartree): -403.146209
Internal energy at 298.15 K (Hartree): -403.138593
Enthalpy at 298.15 K (Hartree): -403.137649
Free energy at 298.15 K (Hartree): -403.178349
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1924.797261258
Atomization energy at 298.15 K (kcal/mol): -1937.7936001571
Atomization enthalpy at 298.15 K (kcal/mol): -1949.05550418
Atomization free energy at 298.15 K (kcal/mol): -1788.716914536