Molecule SMILES: C1NC11C2CCC1OC2
Rotational constants A, B, C (GHz): 2.61065, 1.76452, 1.56903
Dipole moment mu (Debye): 1.7991
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 966.1372
Zero-point vibrational energy (Hartree): 0.174509
Internal energy at 0 K (Hartree): -403.128964
Internal energy at 298.15 K (Hartree): -403.121791
Enthalpy at 298.15 K (Hartree): -403.120847
Free energy at 298.15 K (Hartree): -403.160252
Heat capacity at 298.15 K (cal/mol K): 29.464
Atomization energy at 0 K (kcal/mol): -1913.975868553
Atomization energy at 298.15 K (kcal/mol): -1927.250193939
Atomization enthalpy at 298.15 K (kcal/mol): -1938.512097962
Atomization free energy at 298.15 K (kcal/mol): -1777.3608841631