Molecule SMILES: C1NC1C12OC1C1CC21
Rotational constants A, B, C (GHz): 3.65377, 1.28258, 1.16913
Dipole moment mu (Debye): 2.4757
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1104.9828
Zero-point vibrational energy (Hartree): 0.147848
Internal energy at 0 K (Hartree): -401.835952
Internal energy at 298.15 K (Hartree): -401.828493
Enthalpy at 298.15 K (Hartree): -401.827549
Free energy at 298.15 K (Hartree): -401.868179
Heat capacity at 298.15 K (cal/mol K): 29.67
Atomization energy at 0 K (kcal/mol): -1730.450821359
Atomization energy at 298.15 K (kcal/mol): -1741.768573683
Atomization enthalpy at 298.15 K (kcal/mol): -1751.844485696
Atomization free energy at 298.15 K (kcal/mol): -1607.796029692