Molecule SMILES: C1C2NC22CC1CC=C2
Rotational constants A, B, C (GHz): 2.599, 2.07487, 1.55526
Dipole moment mu (Debye): 1.8972
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 929.6267
Zero-point vibrational energy (Hartree): 0.174914
Internal energy at 0 K (Hartree): -365.981152
Internal energy at 298.15 K (Hartree): -365.974479
Enthalpy at 298.15 K (Hartree): -365.973535
Free energy at 298.15 K (Hartree): -366.011624
Heat capacity at 298.15 K (cal/mol K): 29.087
Atomization energy at 0 K (kcal/mol): -1957.898361008
Atomization energy at 298.15 K (kcal/mol): -1971.487068403
Atomization enthalpy at 298.15 K (kcal/mol): -1982.748972426
Atomization free energy at 298.15 K (kcal/mol): -1821.027352946