Molecule SMILES: CC1=NOC=C1C1CO1
Rotational constants A, B, C (GHz): 3.00575, 1.29322, 0.96363
Dipole moment mu (Debye): 2.9631
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1188.1393
Zero-point vibrational energy (Hartree): 0.123957
Internal energy at 0 K (Hartree): -437.860249
Internal energy at 298.15 K (Hartree): -437.852199
Enthalpy at 298.15 K (Hartree): -437.851254
Free energy at 298.15 K (Hartree): -437.893698
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1609.3641746831
Atomization energy at 298.15 K (kcal/mol): -1618.533336191
Atomization enthalpy at 298.15 K (kcal/mol): -1627.422628685
Atomization free energy at 298.15 K (kcal/mol): -1500.591137114