Molecule SMILES: N#CC1C2OC1C=C2
Rotational constants A, B, C (GHz): 5.80398, 1.61326, 1.59724
Dipole moment mu (Debye): 4.7383
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 798.4045
Zero-point vibrational energy (Hartree): 0.096636
Internal energy at 0 K (Hartree): -361.418308
Internal energy at 298.15 K (Hartree): -361.412326
Enthalpy at 298.15 K (Hartree): -361.411381
Free energy at 298.15 K (Hartree): -361.44836
Heat capacity at 298.15 K (cal/mol K): 23.245
Atomization energy at 0 K (kcal/mol): -1372.908743339
Atomization energy at 298.15 K (kcal/mol): -1380.709935227
Atomization enthalpy at 298.15 K (kcal/mol): -1387.820867215
Atomization free energy at 298.15 K (kcal/mol): -1284.758161546