Molecule SMILES: CC1=C(CCOC1=O)N
Rotational constants A, B, C (GHz): 2.18467, 1.79466, 1.02488
Dipole moment mu (Debye): 6.4123
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1142.4866
Zero-point vibrational energy (Hartree): 0.148442
Internal energy at 0 K (Hartree): -439.147614
Internal energy at 298.15 K (Hartree): -439.138841
Enthalpy at 298.15 K (Hartree): -439.137896
Free energy at 298.15 K (Hartree): -439.180878
Heat capacity at 298.15 K (cal/mol K): 33.003
Atomization energy at 0 K (kcal/mol): -1789.345678554
Atomization energy at 298.15 K (kcal/mol): -1799.8382565431
Atomization enthalpy at 298.15 K (kcal/mol): -1809.913541047
Atomization free energy at 298.15 K (kcal/mol): -1667.085590048