Molecule SMILES: CC(=O)C1=NCCCO1
Rotational constants A, B, C (GHz): 3.38656, 1.21696, 0.92925
Dipole moment mu (Debye): 3.5632
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1256.623
Zero-point vibrational energy (Hartree): 0.147647
Internal energy at 0 K (Hartree): -439.122245
Internal energy at 298.15 K (Hartree): -439.113516
Enthalpy at 298.15 K (Hartree): -439.112572
Free energy at 298.15 K (Hartree): -439.156419
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1773.4264027331
Atomization energy at 298.15 K (kcal/mol): -1783.946591118
Atomization enthalpy at 298.15 K (kcal/mol): -1794.022503131
Atomization free energy at 298.15 K (kcal/mol): -1651.7373474171