Molecule SMILES: CC1=C2CCC2C2NC12
Rotational constants A, B, C (GHz): 2.34151, 1.94498, 1.24955
Dipole moment mu (Debye): 1.0527
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1059.9916
Zero-point vibrational energy (Hartree): 0.172818
Internal energy at 0 K (Hartree): -365.9722
Internal energy at 298.15 K (Hartree): -365.964457
Enthalpy at 298.15 K (Hartree): -365.963513
Free energy at 298.15 K (Hartree): -366.004126
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1952.28090044
Atomization energy at 298.15 K (kcal/mol): -1965.1981732051
Atomization enthalpy at 298.15 K (kcal/mol): -1976.460077228
Atomization free energy at 298.15 K (kcal/mol): -1816.3222904641