Molecule SMILES: C#CC12NC3CC1OC23
Rotational constants A, B, C (GHz): 3.41474, 1.59446, 1.37412
Dipole moment mu (Debye): 1.0557
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 950.3925
Zero-point vibrational energy (Hartree): 0.125473
Internal energy at 0 K (Hartree): -400.649509
Internal energy at 298.15 K (Hartree): -400.642789
Enthalpy at 298.15 K (Hartree): -400.641845
Free energy at 298.15 K (Hartree): -400.680422
Heat capacity at 298.15 K (cal/mol K): 27.783
Atomization energy at 0 K (kcal/mol): -1613.7987807861
Atomization energy at 298.15 K (kcal/mol): -1623.8031567731
Atomization enthalpy at 298.15 K (kcal/mol): -1632.693076776
Atomization free energy at 298.15 K (kcal/mol): -1503.6904040651