Molecule SMILES: C1OCC2NC2CC=C1
Rotational constants A, B, C (GHz): 2.4019, 1.69901, 1.10833
Dipole moment mu (Debye): 1.367
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1114.4774
Zero-point vibrational energy (Hartree): 0.173976
Internal energy at 0 K (Hartree): -403.111638
Internal energy at 298.15 K (Hartree): -403.103972
Enthalpy at 298.15 K (Hartree): -403.103027
Free energy at 298.15 K (Hartree): -403.143488
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1903.1036476191
Atomization energy at 298.15 K (kcal/mol): -1916.0686110681
Atomization enthalpy at 298.15 K (kcal/mol): -1927.329887582
Atomization free energy at 298.15 K (kcal/mol): -1766.841323287