Molecule SMILES: CC1C2C3C1C2(C)N3C
Rotational constants A, B, C (GHz): 3.06324, 1.38694, 1.14145
Dipole moment mu (Debye): 1.1319
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1187.7789
Zero-point vibrational energy (Hartree): 0.19294
Internal energy at 0 K (Hartree): -367.125574
Internal energy at 298.15 K (Hartree): -367.116706
Enthalpy at 298.15 K (Hartree): -367.115762
Free energy at 298.15 K (Hartree): -367.158311
Heat capacity at 298.15 K (cal/mol K): 35.017
Atomization energy at 0 K (kcal/mol): -2048.181845892
Atomization energy at 298.15 K (kcal/mol): -2062.1702765201
Atomization enthalpy at 298.15 K (kcal/mol): -2074.618172553
Atomization free energy at 298.15 K (kcal/mol): -1899.3611839431