Molecule SMILES: N=C1OC2(CCC12)C#C
Rotational constants A, B, C (GHz): 2.79851, 1.49143, 1.15075
Dipole moment mu (Debye): 2.6521
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1074.1714
Zero-point vibrational energy (Hartree): 0.123678
Internal energy at 0 K (Hartree): -400.698296
Internal energy at 298.15 K (Hartree): -400.690467
Enthalpy at 298.15 K (Hartree): -400.689523
Free energy at 298.15 K (Hartree): -400.730685
Heat capacity at 298.15 K (cal/mol K): 30.26
Atomization energy at 0 K (kcal/mol): -1644.4130623691
Atomization energy at 298.15 K (kcal/mol): -1653.721530875
Atomization enthalpy at 298.15 K (kcal/mol): -1662.611450878
Atomization free energy at 298.15 K (kcal/mol): -1535.230888932