Molecule SMILES: CC1CCC2=NOC=C12
Rotational constants A, B, C (GHz): 2.93028, 1.56502, 1.07115
Dipole moment mu (Debye): 3.53
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1112.0324
Zero-point vibrational energy (Hartree): 0.149972
Internal energy at 0 K (Hartree): -401.958241
Internal energy at 298.15 K (Hartree): -401.950819
Enthalpy at 298.15 K (Hartree): -401.949875
Free energy at 298.15 K (Hartree): -401.990105
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1807.18826946
Atomization energy at 298.15 K (kcal/mol): -1818.5292396171
Atomization enthalpy at 298.15 K (kcal/mol): -1828.60515163
Atomization free energy at 298.15 K (kcal/mol): -1684.3056920261