Molecule SMILES: C1NC11C2CC=CC1O2
Rotational constants A, B, C (GHz): 2.95405, 1.59056, 1.56136
Dipole moment mu (Debye): 2.3215
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 955.4193
Zero-point vibrational energy (Hartree): 0.149645
Internal energy at 0 K (Hartree): -401.895448
Internal energy at 298.15 K (Hartree): -401.888492
Enthalpy at 298.15 K (Hartree): -401.887547
Free energy at 298.15 K (Hartree): -401.926472
Heat capacity at 298.15 K (cal/mol K): 28.64
Atomization energy at 0 K (kcal/mol): -1767.785096823
Atomization energy at 298.15 K (kcal/mol): -1779.418486174
Atomization enthalpy at 298.15 K (kcal/mol): -1789.493770678
Atomization free energy at 298.15 K (kcal/mol): -1644.375411829