Molecule SMILES: CC1(NC2COC12)C#C
Rotational constants A, B, C (GHz): 3.27381, 1.32764, 1.20657
Dipole moment mu (Debye): 2.0004
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1089.7576
Zero-point vibrational energy (Hartree): 0.146541
Internal energy at 0 K (Hartree): -401.864071
Internal energy at 298.15 K (Hartree): -401.855638
Enthalpy at 298.15 K (Hartree): -401.854693
Free energy at 298.15 K (Hartree): -401.896825
Heat capacity at 298.15 K (cal/mol K): 32.594
Atomization energy at 0 K (kcal/mol): -1748.09574693
Atomization energy at 298.15 K (kcal/mol): -1758.802305488
Atomization enthalpy at 298.15 K (kcal/mol): -1768.877589992
Atomization free energy at 298.15 K (kcal/mol): -1625.771652506