Molecule SMILES: OCC12CC1NC(=O)N2
Rotational constants A, B, C (GHz): 3.26837, 1.24106, 1.0202
Dipole moment mu (Debye): 4.4821
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1156.8632
Zero-point vibrational energy (Hartree): 0.137273
Internal energy at 0 K (Hartree): -455.169738
Internal energy at 298.15 K (Hartree): -455.161541
Enthalpy at 298.15 K (Hartree): -455.160597
Free energy at 298.15 K (Hartree): -455.202566
Heat capacity at 298.15 K (cal/mol K): 31.451
Atomization energy at 0 K (kcal/mol): -1654.6245163261
Atomization energy at 298.15 K (kcal/mol): -1664.5893592461
Atomization enthalpy at 298.15 K (kcal/mol): -1674.072275254
Atomization free energy at 298.15 K (kcal/mol): -1538.468207863