Molecule SMILES: COC1(CC1)CNC=O
Rotational constants A, B, C (GHz): 2.81536, 1.00172, 0.83744
Dipole moment mu (Debye): 3.6777
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1422.5235
Zero-point vibrational energy (Hartree): 0.169373
Internal energy at 0 K (Hartree): -440.284978
Internal energy at 298.15 K (Hartree): -440.274989
Enthalpy at 298.15 K (Hartree): -440.274045
Free energy at 298.15 K (Hartree): -440.321623
Heat capacity at 298.15 K (cal/mol K): 35.433
Atomization energy at 0 K (kcal/mol): -1875.2002049161
Atomization energy at 298.15 K (kcal/mol): -1886.7068374491
Atomization enthalpy at 298.15 K (kcal/mol): -1897.968741472
Atomization free energy at 298.15 K (kcal/mol): -1741.690762567