Molecule SMILES: Cn1c(c(oc1=O)N)O
Rotational constants A, B, C (GHz): 2.44614, 1.6837, 1.00906
Dipole moment mu (Debye): 4.3624
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1106.434
Zero-point vibrational energy (Hartree): 0.112725
Internal energy at 0 K (Hartree): -491.129279
Internal energy at 298.15 K (Hartree): -491.120508
Enthalpy at 298.15 K (Hartree): -491.119564
Free energy at 298.15 K (Hartree): -491.162746
Heat capacity at 298.15 K (cal/mol K): 31.628
Atomization energy at 0 K (kcal/mol): -1492.9028968461
Atomization energy at 298.15 K (kcal/mol): -1500.729816603
Atomization enthalpy at 298.15 K (kcal/mol): -1509.0267406011
Atomization free energy at 298.15 K (kcal/mol): -1390.262504734