Molecule SMILES: COC1C(C)NC1C=O
Rotational constants A, B, C (GHz): 2.1938, 1.43384, 0.99147
Dipole moment mu (Debye): 2.8259
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1247.5247
Zero-point vibrational energy (Hartree): 0.168588
Internal energy at 0 K (Hartree): -440.258564
Internal energy at 298.15 K (Hartree): -440.248615
Enthalpy at 298.15 K (Hartree): -440.247671
Free energy at 298.15 K (Hartree): -440.294104
Heat capacity at 298.15 K (cal/mol K): 35.24
Atomization energy at 0 K (kcal/mol): -1858.62518219
Atomization energy at 298.15 K (kcal/mol): -1870.156915083
Atomization enthalpy at 298.15 K (kcal/mol): -1881.418819106
Atomization free energy at 298.15 K (kcal/mol): -1724.422342396