Molecule SMILES: C1CC2=C(C1)C1NC1C2
Rotational constants A, B, C (GHz): 3.55042, 1.42121, 1.11903
Dipole moment mu (Debye): 1.3256
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1125.7443
Zero-point vibrational energy (Hartree): 0.174755
Internal energy at 0 K (Hartree): -366.011565
Internal energy at 298.15 K (Hartree): -366.004332
Enthalpy at 298.15 K (Hartree): -366.003387
Free energy at 298.15 K (Hartree): -366.043142
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1976.9827922251
Atomization energy at 298.15 K (kcal/mol): -1990.2200945801
Atomization enthalpy at 298.15 K (kcal/mol): -2001.481371094
Atomization free energy at 298.15 K (kcal/mol): -1840.8051816081