Molecule SMILES: O=C1CNC1C#CC#C
Rotational constants A, B, C (GHz): 4.30117, 0.75242, 0.66974
Dipole moment mu (Debye): 2.6696
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1598.5293
Zero-point vibrational energy (Hartree): 0.098739
Internal energy at 0 K (Hartree): -399.476549
Internal energy at 298.15 K (Hartree): -399.467962
Enthalpy at 298.15 K (Hartree): -399.467018
Free energy at 298.15 K (Hartree): -399.510609
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1505.60744406
Atomization energy at 298.15 K (kcal/mol): -1512.6631552561
Atomization enthalpy at 298.15 K (kcal/mol): -1520.367083249
Atomization free energy at 298.15 K (kcal/mol): -1410.844799934