Molecule SMILES: CC1C2C3N1C2C3(C)C
Rotational constants A, B, C (GHz): 3.86703, 1.21749, 1.10951
Dipole moment mu (Debye): 1.5171
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1219.313
Zero-point vibrational energy (Hartree): 0.193099
Internal energy at 0 K (Hartree): -367.126235
Internal energy at 298.15 K (Hartree): -367.117498
Enthalpy at 298.15 K (Hartree): -367.116553
Free energy at 298.15 K (Hartree): -367.158785
Heat capacity at 298.15 K (cal/mol K): 34.848
Atomization energy at 0 K (kcal/mol): -2048.596629341
Atomization energy at 298.15 K (kcal/mol): -2062.6672636481
Atomization enthalpy at 298.15 K (kcal/mol): -2075.114532172
Atomization free energy at 298.15 K (kcal/mol): -1899.6586232091