Molecule SMILES: CC#CC1C2NC2C1O
Rotational constants A, B, C (GHz): 3.12198, 1.04138, 0.93185
Dipole moment mu (Debye): 2.3719
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1337.1253
Zero-point vibrational energy (Hartree): 0.146914
Internal energy at 0 K (Hartree): -401.874561
Internal energy at 298.15 K (Hartree): -401.865427
Enthalpy at 298.15 K (Hartree): -401.864482
Free energy at 298.15 K (Hartree): -401.910632
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1754.6783163401
Atomization energy at 298.15 K (kcal/mol): -1764.9449910891
Atomization enthalpy at 298.15 K (kcal/mol): -1775.020275593
Atomization free energy at 298.15 K (kcal/mol): -1634.4356692691