Molecule SMILES: CC1(C)C2OC1C1NC21
Rotational constants A, B, C (GHz): 2.76601, 1.8605, 1.43134
Dipole moment mu (Debye): 1.5037
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 979.2653
Zero-point vibrational energy (Hartree): 0.171519
Internal energy at 0 K (Hartree): -403.070793
Internal energy at 298.15 K (Hartree): -403.063039
Enthalpy at 298.15 K (Hartree): -403.062094
Free energy at 298.15 K (Hartree): -403.102493
Heat capacity at 298.15 K (cal/mol K): 31.911
Atomization energy at 0 K (kcal/mol): -1877.473042514
Atomization energy at 298.15 K (kcal/mol): -1890.382785171
Atomization enthalpy at 298.15 K (kcal/mol): -1901.644061685
Atomization free energy at 298.15 K (kcal/mol): -1741.116591832