Molecule SMILES: COC1(CC1)C(=O)N
Rotational constants A, B, C (GHz): 2.61569, 2.12928, 1.42103
Dipole moment mu (Debye): 2.8396
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 915.7846
Zero-point vibrational energy (Hartree): 0.141196
Internal energy at 0 K (Hartree): -401.012143
Internal energy at 298.15 K (Hartree): -401.003659
Enthalpy at 298.15 K (Hartree): -401.002714
Free energy at 298.15 K (Hartree): -401.044836
Heat capacity at 298.15 K (cal/mol K): 31.498
Atomization energy at 0 K (kcal/mol): -1608.1844577631
Atomization energy at 298.15 K (kcal/mol): -1617.9692056001
Atomization enthalpy at 298.15 K (kcal/mol): -1627.452121608
Atomization free energy at 298.15 K (kcal/mol): -1494.693180023