Molecule SMILES: COC1C(C)NC1=O
Rotational constants A, B, C (GHz): 2.55835, 2.0917, 1.27922
Dipole moment mu (Debye): 2.8118
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 970.1469
Zero-point vibrational energy (Hartree): 0.140995
Internal energy at 0 K (Hartree): -401.010242
Internal energy at 298.15 K (Hartree): -401.001596
Enthalpy at 298.15 K (Hartree): -401.000652
Free energy at 298.15 K (Hartree): -401.043614
Heat capacity at 298.15 K (cal/mol K): 30.505
Atomization energy at 0 K (kcal/mol): -1606.9915631541
Atomization energy at 298.15 K (kcal/mol): -1616.674654533
Atomization enthalpy at 298.15 K (kcal/mol): -1626.15819805
Atomization free energy at 298.15 K (kcal/mol): -1493.926364025