Molecule SMILES: OC1C2NC2C11CCC1
Rotational constants A, B, C (GHz): 2.80487, 1.45182, 1.26544
Dipole moment mu (Debye): 2.5425
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1086.2456
Zero-point vibrational energy (Hartree): 0.172096
Internal energy at 0 K (Hartree): -403.088539
Internal energy at 298.15 K (Hartree): -403.080526
Enthalpy at 298.15 K (Hartree): -403.079582
Free energy at 298.15 K (Hartree): -403.121155
Heat capacity at 298.15 K (cal/mol K): 31.807
Atomization energy at 0 K (kcal/mol): -1888.608817228
Atomization energy at 298.15 K (kcal/mol): -1901.3560350541
Atomization enthalpy at 298.15 K (kcal/mol): -1912.617939077
Atomization free energy at 298.15 K (kcal/mol): -1752.82716479