Molecule SMILES: N#CC1CC2N=COC12
Rotational constants A, B, C (GHz): 2.92213, 1.61732, 1.33493
Dipole moment mu (Debye): 4.0137
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 956.1394
Zero-point vibrational energy (Hartree): 0.115101
Internal energy at 0 K (Hartree): -416.820773
Internal energy at 298.15 K (Hartree): -416.81378
Enthalpy at 298.15 K (Hartree): -416.812836
Free energy at 298.15 K (Hartree): -416.852909
Heat capacity at 298.15 K (cal/mol K): 26.186
Atomization energy at 0 K (kcal/mol): -1572.664310818
Atomization energy at 298.15 K (kcal/mol): -1581.608196595
Atomization enthalpy at 298.15 K (kcal/mol): -1589.905120593
Atomization free energy at 298.15 K (kcal/mol): -1469.700751571