Molecule SMILES: C1OC1C1=CON=C1
Rotational constants A, B, C (GHz): 6.37307, 1.38805, 1.22636
Dipole moment mu (Debye): 2.8055
Isotropic polarizability alpha (Bohr^3): 59.42
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 928.0532
Zero-point vibrational energy (Hartree): 0.096413
Internal energy at 0 K (Hartree): -398.561931
Internal energy at 298.15 K (Hartree): -398.55557
Enthalpy at 298.15 K (Hartree): -398.554626
Free energy at 298.15 K (Hartree): -398.59316
Heat capacity at 298.15 K (cal/mol K): 22.935
Atomization energy at 0 K (kcal/mol): -1326.3576156831
Atomization energy at 298.15 K (kcal/mol): -1333.9203541511
Atomization enthalpy at 298.15 K (kcal/mol): -1341.031913648
Atomization free energy at 298.15 K (kcal/mol): -1238.6895883111