Molecule SMILES: CC1CC1C1=NOC=N1
Rotational constants A, B, C (GHz): 3.73563, 1.13387, 1.06158
Dipole moment mu (Debye): 0.9026
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1180.7958
Zero-point vibrational energy (Hartree): 0.13702
Internal energy at 0 K (Hartree): -418.002253
Internal energy at 298.15 K (Hartree): -417.99441
Enthalpy at 298.15 K (Hartree): -417.993466
Free energy at 298.15 K (Hartree): -418.03538
Heat capacity at 298.15 K (cal/mol K): 29.076
Atomization energy at 0 K (kcal/mol): -1686.202024224
Atomization energy at 298.15 K (kcal/mol): -1696.3896328391
Atomization enthalpy at 298.15 K (kcal/mol): -1705.8725488471
Atomization free energy at 298.15 K (kcal/mol): -1570.489364624