Molecule SMILES: CCc1c(n[nH]c1O)N
Rotational constants A, B, C (GHz): 1.98623, 1.70194, 0.98042
Dipole moment mu (Debye): 2.3411
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1202.4398
Zero-point vibrational energy (Hartree): 0.148244
Internal energy at 0 K (Hartree): -435.290806
Internal energy at 298.15 K (Hartree): -435.281285
Enthalpy at 298.15 K (Hartree): -435.28034
Free energy at 298.15 K (Hartree): -435.324989
Heat capacity at 298.15 K (cal/mol K): 34.932
Atomization energy at 0 K (kcal/mol): -1718.324837443
Atomization energy at 298.15 K (kcal/mol): -1728.3474111911
Atomization enthalpy at 298.15 K (kcal/mol): -1738.4226956951
Atomization free energy at 298.15 K (kcal/mol): -1596.2812395421