Molecule SMILES: c1c2c(no1)ocn2
Rotational constants A, B, C (GHz): 5.63395, 2.32031, 1.64346
Dipole moment mu (Debye): 2.0649
Isotropic polarizability alpha (Bohr^3): 53.32
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 675.3669
Zero-point vibrational energy (Hartree): 0.063339
Internal energy at 0 K (Hartree): -413.438627
Internal energy at 298.15 K (Hartree): -413.433766
Enthalpy at 298.15 K (Hartree): -413.432822
Free energy at 298.15 K (Hartree): -413.467572
Heat capacity at 298.15 K (cal/mol K): 18.712
Atomization energy at 0 K (kcal/mol): -1100.721694517
Atomization energy at 298.15 K (kcal/mol): -1106.559410744
Atomization enthalpy at 298.15 K (kcal/mol): -1111.891982226
Atomization free energy at 298.15 K (kcal/mol): -1031.3687723281