Molecule SMILES: O=C1NC2CCC12C#C
Rotational constants A, B, C (GHz): 2.19446, 1.75885, 1.2592
Dipole moment mu (Debye): 3.8004
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1032.8077
Zero-point vibrational energy (Hartree): 0.124119
Internal energy at 0 K (Hartree): -400.721767
Internal energy at 298.15 K (Hartree): -400.713799
Enthalpy at 298.15 K (Hartree): -400.712854
Free energy at 298.15 K (Hartree): -400.75424
Heat capacity at 298.15 K (cal/mol K): 30.542
Atomization energy at 0 K (kcal/mol): -1659.141326108
Atomization energy at 298.15 K (kcal/mol): -1668.362570863
Atomization enthalpy at 298.15 K (kcal/mol): -1677.251863357
Atomization free energy at 298.15 K (kcal/mol): -1550.011863427