Molecule SMILES: CC12OC1C1C2N1C=O
Rotational constants A, B, C (GHz): 4.87044, 1.05628, 0.99624
Dipole moment mu (Debye): 4.6887
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1197.7228
Zero-point vibrational energy (Hartree): 0.121725
Internal energy at 0 K (Hartree): -437.804699
Internal energy at 298.15 K (Hartree): -437.796709
Enthalpy at 298.15 K (Hartree): -437.795765
Free energy at 298.15 K (Hartree): -437.837329
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1574.5060497331
Atomization energy at 298.15 K (kcal/mol): -1583.7128617811
Atomization enthalpy at 298.15 K (kcal/mol): -1592.602781784
Atomization free energy at 298.15 K (kcal/mol): -1465.219082293