Molecule SMILES: CC1C2C3C1N2C3(C)C
Rotational constants A, B, C (GHz): 3.95885, 1.20695, 1.10351
Dipole moment mu (Debye): 1.5694
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1222.8185
Zero-point vibrational energy (Hartree): 0.193057
Internal energy at 0 K (Hartree): -367.126315
Internal energy at 298.15 K (Hartree): -367.117517
Enthalpy at 298.15 K (Hartree): -367.116573
Free energy at 298.15 K (Hartree): -367.159008
Heat capacity at 298.15 K (cal/mol K): 34.911
Atomization energy at 0 K (kcal/mol): -2048.646830061
Atomization energy at 298.15 K (kcal/mol): -2062.6791863191
Atomization enthalpy at 298.15 K (kcal/mol): -2075.127082352
Atomization free energy at 298.15 K (kcal/mol): -1899.798557716