Molecule SMILES: CC1CC2NC2(C)C=C1
Rotational constants A, B, C (GHz): 3.295, 1.2263, 1.0345
Dipole moment mu (Debye): 1.6159
Isotropic polarizability alpha (Bohr^3): 88.2
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1263.0563
Zero-point vibrational energy (Hartree): 0.195276
Internal energy at 0 K (Hartree): -367.210687
Internal energy at 298.15 K (Hartree): -367.201917
Enthalpy at 298.15 K (Hartree): -367.200972
Free energy at 298.15 K (Hartree): -367.243664
Heat capacity at 298.15 K (cal/mol K): 34.826
Atomization energy at 0 K (kcal/mol): -2101.591019409
Atomization energy at 298.15 K (kcal/mol): -2115.640945919
Atomization enthalpy at 298.15 K (kcal/mol): -2128.088214443
Atomization free energy at 298.15 K (kcal/mol): -1952.9209596201