Molecule SMILES: C(Cc1nnon1)CO
Rotational constants A, B, C (GHz): 5.73129, 0.66569, 0.63742
Dipole moment mu (Debye): 3.9305
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1685.3196
Zero-point vibrational energy (Hartree): 0.123115
Internal energy at 0 K (Hartree): -471.145833
Internal energy at 298.15 K (Hartree): -471.137067
Enthalpy at 298.15 K (Hartree): -471.136123
Free energy at 298.15 K (Hartree): -471.180995
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1491.019742337
Atomization energy at 298.15 K (kcal/mol): -1499.738352383
Atomization enthalpy at 298.15 K (kcal/mol): -1508.628272386
Atomization free energy at 298.15 K (kcal/mol): -1382.705413847