Molecule SMILES: CN=C1CC(=O)C(C)O1
Rotational constants A, B, C (GHz): 3.23854, 1.15309, 0.89391
Dipole moment mu (Debye): 1.4217
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1303.0146
Zero-point vibrational energy (Hartree): 0.145464
Internal energy at 0 K (Hartree): -439.125903
Internal energy at 298.15 K (Hartree): -439.116432
Enthalpy at 298.15 K (Hartree): -439.115488
Free energy at 298.15 K (Hartree): -439.162079
Heat capacity at 298.15 K (cal/mol K): 33.089
Atomization energy at 0 K (kcal/mol): -1775.721830655
Atomization energy at 298.15 K (kcal/mol): -1785.776407362
Atomization enthalpy at 298.15 K (kcal/mol): -1795.852319375
Atomization free energy at 298.15 K (kcal/mol): -1655.289048357