Molecule SMILES: C1C2NC22CC1COC2
Rotational constants A, B, C (GHz): 2.54313, 2.02999, 1.5827
Dipole moment mu (Debye): 2.3099
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 926.5246
Zero-point vibrational energy (Hartree): 0.175016
Internal energy at 0 K (Hartree): -403.106694
Internal energy at 298.15 K (Hartree): -403.09994
Enthalpy at 298.15 K (Hartree): -403.098996
Free energy at 298.15 K (Hartree): -403.137321
Heat capacity at 298.15 K (cal/mol K): 28.877
Atomization energy at 0 K (kcal/mol): -1900.001243123
Atomization energy at 298.15 K (kcal/mol): -1913.5384947801
Atomization enthalpy at 298.15 K (kcal/mol): -1924.800398803
Atomization free energy at 298.15 K (kcal/mol): -1762.971475284