Molecule SMILES: C1NC11COCC=CC1
Rotational constants A, B, C (GHz): 2.80552, 1.47638, 1.11804
Dipole moment mu (Debye): 2.6681
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1136.3652
Zero-point vibrational energy (Hartree): 0.172875
Internal energy at 0 K (Hartree): -403.114449
Internal energy at 298.15 K (Hartree): -403.106375
Enthalpy at 298.15 K (Hartree): -403.105431
Free energy at 298.15 K (Hartree): -403.147493
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1904.867575418
Atomization energy at 298.15 K (kcal/mol): -1917.576515195
Atomization enthalpy at 298.15 K (kcal/mol): -1928.838419218
Atomization free energy at 298.15 K (kcal/mol): -1769.354496832