Molecule SMILES: CC1=CC2(C)CC3C1N23
Rotational constants A, B, C (GHz): 3.00939, 1.57041, 1.28149
Dipole moment mu (Debye): 1.7149
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1075.9955
Zero-point vibrational energy (Hartree): 0.171378
Internal energy at 0 K (Hartree): -365.988539
Internal energy at 298.15 K (Hartree): -365.980548
Enthalpy at 298.15 K (Hartree): -365.979604
Free energy at 298.15 K (Hartree): -366.020437
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -1962.5337699911
Atomization energy at 298.15 K (kcal/mol): -1975.2954205241
Atomization enthalpy at 298.15 K (kcal/mol): -1986.557324547
Atomization free energy at 298.15 K (kcal/mol): -1826.5575897631