Molecule SMILES: C1C(=CC(=NO)CO1)N
Rotational constants A, B, C (GHz): 2.67582, 1.28161, 0.89045
Dipole moment mu (Debye): 3.1194
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1255.4824
Zero-point vibrational energy (Hartree): 0.136821
Internal energy at 0 K (Hartree): -455.111818
Internal energy at 298.15 K (Hartree): -455.103402
Enthalpy at 298.15 K (Hartree): -455.102458
Free energy at 298.15 K (Hartree): -455.144652
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1618.2791950461
Atomization energy at 298.15 K (kcal/mol): -1628.106613495
Atomization enthalpy at 298.15 K (kcal/mol): -1637.589529503
Atomization free energy at 298.15 K (kcal/mol): -1502.126651637