Molecule SMILES: Cc1c(ocn1)N2CC2
Rotational constants A, B, C (GHz): 3.04106, 1.40221, 1.04411
Dipole moment mu (Debye): 2.3777
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1149.9093
Zero-point vibrational energy (Hartree): 0.136584
Internal energy at 0 K (Hartree): -418.011839
Internal energy at 298.15 K (Hartree): -418.003747
Enthalpy at 298.15 K (Hartree): -418.002802
Free energy at 298.15 K (Hartree): -418.045147
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1692.2173254981
Atomization energy at 298.15 K (kcal/mol): -1702.248684372
Atomization enthalpy at 298.15 K (kcal/mol): -1711.730972871
Atomization free energy at 298.15 K (kcal/mol): -1576.618245027