Molecule SMILES: CC(C)Oc1[nH]ccn1
Rotational constants A, B, C (GHz): 4.2533, 0.98624, 0.88543
Dipole moment mu (Debye): 2.1263
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1366.9891
Zero-point vibrational energy (Hartree): 0.159672
Internal energy at 0 K (Hartree): -419.254649
Internal energy at 298.15 K (Hartree): -419.245661
Enthalpy at 298.15 K (Hartree): -419.244717
Free energy at 298.15 K (Hartree): -419.288748
Heat capacity at 298.15 K (cal/mol K): 33.408
Atomization energy at 0 K (kcal/mol): -1844.240165874
Atomization energy at 298.15 K (kcal/mol): -1855.486382172
Atomization enthalpy at 298.15 K (kcal/mol): -1866.15529019
Atomization free energy at 298.15 K (kcal/mol): -1715.76648325