Molecule SMILES: CC1C=CC2(C)NC12C
Rotational constants A, B, C (GHz): 2.45397, 1.64366, 1.21323
Dipole moment mu (Debye): 1.636
Isotropic polarizability alpha (Bohr^3): 87.34
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1139.36
Zero-point vibrational energy (Hartree): 0.193671
Internal energy at 0 K (Hartree): -367.211831
Internal energy at 298.15 K (Hartree): -367.202579
Enthalpy at 298.15 K (Hartree): -367.201634
Free energy at 298.15 K (Hartree): -367.244892
Heat capacity at 298.15 K (cal/mol K): 36.336
Atomization energy at 0 K (kcal/mol): -2102.3088897051
Atomization energy at 298.15 K (kcal/mol): -2116.0563568771
Atomization enthalpy at 298.15 K (kcal/mol): -2128.503625401
Atomization free energy at 298.15 K (kcal/mol): -1953.6915406721