Molecule SMILES: N=C1CC(CO1)C#C
Rotational constants A, B, C (GHz): 5.88786, 1.29322, 1.1057
Dipole moment mu (Debye): 2.6137
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1025.9506
Zero-point vibrational energy (Hartree): 0.119403
Internal energy at 0 K (Hartree): -362.650288
Internal energy at 298.15 K (Hartree): -362.642959
Enthalpy at 298.15 K (Hartree): -362.642015
Free energy at 298.15 K (Hartree): -362.682023
Heat capacity at 298.15 K (cal/mol K): 27.392
Atomization energy at 0 K (kcal/mol): -1518.135661245
Atomization energy at 298.15 K (kcal/mol): -1526.8687039981
Atomization enthalpy at 298.15 K (kcal/mol): -1535.166255505
Atomization free energy at 298.15 K (kcal/mol): -1417.670215327