Molecule SMILES: N#CC12OC1CC=C2
Rotational constants A, B, C (GHz): 4.80341, 1.73853, 1.48527
Dipole moment mu (Debye): 4.5903
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 823.7475
Zero-point vibrational energy (Hartree): 0.096189
Internal energy at 0 K (Hartree): -361.458966
Internal energy at 298.15 K (Hartree): -361.452652
Enthalpy at 298.15 K (Hartree): -361.451708
Free energy at 298.15 K (Hartree): -361.489342
Heat capacity at 298.15 K (cal/mol K): 24.088
Atomization energy at 0 K (kcal/mol): -1398.422004261
Atomization energy at 298.15 K (kcal/mol): -1406.014863161
Atomization enthalpy at 298.15 K (kcal/mol): -1413.126422658
Atomization free energy at 298.15 K (kcal/mol): -1310.474735384