Molecule SMILES: CC#CC12CC1C(=N)O2
Rotational constants A, B, C (GHz): 4.46612, 0.86778, 0.79331
Dipole moment mu (Debye): 3.4324
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1462.3469
Zero-point vibrational energy (Hartree): 0.122766
Internal energy at 0 K (Hartree): -400.697218
Internal energy at 298.15 K (Hartree): -400.68853
Enthalpy at 298.15 K (Hartree): -400.687586
Free energy at 298.15 K (Hartree): -400.732051
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1643.7366076671
Atomization energy at 298.15 K (kcal/mol): -1652.5060459421
Atomization enthalpy at 298.15 K (kcal/mol): -1661.395965945
Atomization free energy at 298.15 K (kcal/mol): -1536.0880662261