Molecule SMILES: C1NC11C2CCC1O2
Rotational constants A, B, C (GHz): 3.93364, 1.99723, 1.85013
Dipole moment mu (Debye): 2.4616
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 791.9453
Zero-point vibrational energy (Hartree): 0.144536
Internal energy at 0 K (Hartree): -363.803507
Internal energy at 298.15 K (Hartree): -363.797217
Enthalpy at 298.15 K (Hartree): -363.796273
Free energy at 298.15 K (Hartree): -363.833633
Heat capacity at 298.15 K (cal/mol K): 25.598
Atomization energy at 0 K (kcal/mol): -1613.939342802
Atomization energy at 298.15 K (kcal/mol): -1625.101472894
Atomization enthalpy at 298.15 K (kcal/mol): -1634.585016411
Atomization free energy at 298.15 K (kcal/mol): -1499.093273131